N-(4-(1-(3,5-dimethyl-4-(2,2,2-trichloroacetamido)phenyl)cyclohexyl)-2,6-dimethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide | SBID = 985 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 3.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C29H31Cl3N4O4
M / g/mol: 605.93984
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical host
  • Name: N-(4-(1-(3,5-dimethyl-4-(2,2,2-trichloroacetamido)phenyl)cyclohexyl)-2,6-dimethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide
  • Preferred Abbreviation: Trichloroacetamido-cyclohexyl-4-nitro-1H-pyrrole-bisaniline
  • IUPAC Name: N-(4-(1-(3,5-dimethyl-4-(2,2,2-trichloroacetamido)phenyl)cyclohexyl)-2,6-dimethylphenyl)-4-nitro-1H-pyrrole-2-carboxamide
  • CAS:
  • CID: -315
  • InChiKey: CVGPXYTZKVVCQY-UHFFFAOYSA-N
  • InChi: InChI=1S/C29H31Cl3N4O4/c1-16-10-20(11-17(2)24(16)34-26(37)23-14-22(15-33-23)36(39)40)28(8-6-5-7-9-28)21-12-18(3)25(19(4)13-21)35-27(38)29(30,31)32/h10-15,33H,5-9H2,1-4H3,(H,34,37)(H,35,38)
  • CanoSmiles: O=C(C(Cl)(Cl)Cl)Nc1c(C)cc(cc1C)C1(CCCCC1)c1cc(C)c(c(c1)C)NC(=O)c1[nH]cc(c1)[N+](=O)[O-]
  • IsoSmiles: CC1=C(N([H])C(C(Cl)(Cl)Cl)=O)C(C)=CC(C2(CCCCC2)C3=CC(C)=C(N([H])C(C4=CC([N+]([O-])=O)=CN4[H])=O)C(C)=C3)=C1