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

C26H29F3N6O4 — CID 11671152

IUPACN-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N6O2.C2HF3O2/c25-13-19-14-27-23(28-19)24(32)29-21-7-6-18(12-20(21)17-4-2-1-3-5-17)16-8-10-30(11-9-16)15-22(26)31;3-2(4,5)1(6)7/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H2,26,31)(H,27,28)(H,29,32);(H,6,7)
InChIKeyXJHYOBHMVZAMCL-UHFFFAOYSA-N
MW546.55 g/mol
LogP3.79
Rot. Bonds6

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

N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11671152) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11671152
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC NameN-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N6O2.C2HF3O2/c25-13-19-14-27-23(28-19)24(32)29-21-7-6-18(12-20(21)17-4-2-1-3-5-17)16-8-10-30(11-9-16)15-22(26)31;3-2(4,5)1(6)7/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H2,26,31)(H,27,28)(H,29,32);(H,6,7)
InChIKeyXJHYOBHMVZAMCL-UHFFFAOYSA-N
XLogP3.79
TPSA165.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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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 N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11671152) is N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CC(N)=O)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XJHYOBHMVZAMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2.C2HF3O2/c25-13-19-14-27-23(28-19)24(32)29-21-7-6-18(12-20(21)17-4-2-1-3-5-17)16-8-10-30(11-9-16)15-22(26)31;3-2(4,5)1(6)7/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H2,26,31)(H,27,28)(H,29,32);(H,6,7).
What are the key properties of N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11671152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).