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

C27H29F3N6O3 — CID 11526740

IUPAC5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#CCCN1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N6O.C2HF3O2/c26-11-4-12-31-13-9-18(10-14-31)20-7-8-23(22(15-20)19-5-2-1-3-6-19)30-25(32)24-28-17-21(16-27)29-24;3-2(4,5)1(6)7/h5,7-8,15,17-18H,1-4,6,9-10,12-14H2,(H,28,29)(H,30,32);(H,6,7)
InChIKeyLWRKMHOVENKMIL-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.22
Rot. Bonds6

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

5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11526740) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11526740
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#CCCN1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N6O.C2HF3O2/c26-11-4-12-31-13-9-18(10-14-31)20-7-8-23(22(15-20)19-5-2-1-3-6-19)30-25(32)24-28-17-21(16-27)29-24;3-2(4,5)1(6)7/h5,7-8,15,17-18H,1-4,6,9-10,12-14H2,(H,28,29)(H,30,32);(H,6,7)
InChIKeyLWRKMHOVENKMIL-UHFFFAOYSA-N
XLogP5.22
TPSA145.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

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-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11526740) is 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#CCCN1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LWRKMHOVENKMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O.C2HF3O2/c26-11-4-12-31-13-9-18(10-14-31)20-7-8-23(22(15-20)19-5-2-1-3-6-19)30-25(32)24-28-17-21(16-27)29-24;3-2(4,5)1(6)7/h5,7-8,15,17-18H,1-4,6,9-10,12-14H2,(H,28,29)(H,30,32);(H,6,7).
What are the key properties of 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[1-(2-cyanoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11526740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).