5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C30H31F3N6O3 — CID 11505186

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O.C2HF3O2/c29-17-24-18-31-27(32-24)28(35)33-26-10-9-22(16-25(26)21-6-2-1-3-7-21)20-11-14-34(15-12-20)19-23-8-4-5-13-30-23;3-2(4,5)1(6)7/h4-6,8-10,13,16,18,20H,1-3,7,11-12,14-15,19H2,(H,31,32)(H,33,35);(H,6,7)
InChIKeyOVVUFMBJASGSMT-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.90
Rot. Bonds6

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11505186) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11505186
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O.C2HF3O2/c29-17-24-18-31-27(32-24)28(35)33-26-10-9-22(16-25(26)21-6-2-1-3-7-21)20-11-14-34(15-12-20)19-23-8-4-5-13-30-23;3-2(4,5)1(6)7/h4-6,8-10,13,16,18,20H,1-3,7,11-12,14-15,19H2,(H,31,32)(H,33,35);(H,6,7)
InChIKeyOVVUFMBJASGSMT-UHFFFAOYSA-N
XLogP5.90
TPSA135.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-Cyano-N-(2-Cyclohex-1-En-1-Yl-4-Piperidin-4-Ylphenyl)-1h-Imidazole-2-Carboxamide
CID 11696478
Jnj-28312141
CID 44551653
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11555179
4-[4-[[(5-Cyano-1H-imidazol-2-yl)carbonyl]amino]-3-(1-cyclohexen-1-yl)phenyl]-N-(2-hydroxyethyl)-1-piperidinecarboxamide
CID 11576269
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11592380
N-[4-[1-(3-amino-3-methylbutanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 11642786
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11664409
4-cyano-N-(2-(1-cyclohexen-1-yl)-4-(1-((dimethylamino)acetyl)-4-piperidinyl)phenyl)-1H-imidazole-2-carboxamide
CID 11676971
4-cyano-N-(2-cyclohexenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783102
4-cyano-N-(4-(2-(cyanoimino)-1,3-dimethylhexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783104
4-cyano-N-(2-cycloheptenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783356
4-cyano-N-(4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783357

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11505186) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OVVUFMBJASGSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O.C2HF3O2/c29-17-24-18-31-27(32-24)28(35)33-26-10-9-22(16-25(26)21-6-2-1-3-7-21)20-11-14-34(15-12-20)19-23-8-4-5-13-30-23;3-2(4,5)1(6)7/h4-6,8-10,13,16,18,20H,1-3,7,11-12,14-15,19H2,(H,31,32)(H,33,35);(H,6,7).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.61 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11505186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).