2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid

C24H27N5O3 — CID 11510315

IUPAC2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(CC(=O)O)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C24H27N5O3/c25-13-19-14-26-23(27-19)24(32)28-21-7-6-18(12-20(21)17-4-2-1-3-5-17)16-8-10-29(11-9-16)15-22(30)31/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H,26,27)(H,28,32)(H,30,31)
InChIKeyNYKFOPZIAYDJHT-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.76
Rot. Bonds6

About 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid

2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid (PubChem CID 11510315) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid
PubChem CID11510315
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(CC(=O)O)CC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C24H27N5O3/c25-13-19-14-26-23(27-19)24(32)28-21-7-6-18(12-20(21)17-4-2-1-3-5-17)16-8-10-29(11-9-16)15-22(30)31/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H,26,27)(H,28,32)(H,30,31)
InChIKeyNYKFOPZIAYDJHT-UHFFFAOYSA-N
XLogP3.76
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid (CID 11510315) is 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CC(=O)O)CC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid?
The InChIKey is NYKFOPZIAYDJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c25-13-19-14-26-23(27-19)24(32)28-21-7-6-18(12-20(21)17-4-2-1-3-5-17)16-8-10-29(11-9-16)15-22(30)31/h4,6-7,12,14,16H,1-3,5,8-11,15H2,(H,26,27)(H,28,32)(H,30,31).
What are the key properties of 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid?
2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid has a molecular weight of 433.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 11510315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).