5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide

C27H28N6O — CID 11642625

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C27H28N6O/c28-17-22-18-30-26(31-22)27(34)32-24-10-9-21(16-23(24)20-6-2-1-3-7-20)19-11-14-33(15-12-19)25-8-4-5-13-29-25/h4-6,8-10,13,16,18-19H,1-3,7,11-12,14-15H2,(H,30,31)(H,32,34)
InChIKeyDJXBOGHWDLVTJM-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.27
Rot. Bonds5

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 11642625) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID11642625
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C27H28N6O/c28-17-22-18-30-26(31-22)27(34)32-24-10-9-21(16-23(24)20-6-2-1-3-7-20)19-11-14-33(15-12-19)25-8-4-5-13-29-25/h4-6,8-10,13,16,18-19H,1-3,7,11-12,14-15H2,(H,30,31)(H,32,34)
InChIKeyDJXBOGHWDLVTJM-UHFFFAOYSA-N
XLogP5.27
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide (CID 11642625) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is DJXBOGHWDLVTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c28-17-22-18-30-26(31-22)27(34)32-24-10-9-21(16-23(24)20-6-2-1-3-7-20)19-11-14-33(15-12-19)25-8-4-5-13-29-25/h4-6,8-10,13,16,18-19H,1-3,7,11-12,14-15H2,(H,30,31)(H,32,34).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11642625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).