N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide

C32H34ClN5O3 — CID 67522083

About N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide (PubChem CID 67522083) has the molecular formula C32H34ClN5O3 and a molecular weight of 572.11 g/mol. Its IUPAC name is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide.

Molecular Properties

• Compound Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide
• PubChem CID: 67522083
• Molecular Formula: C32H34ClN5O3
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)C(C)CC(=O)c2ccccc2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C32H34ClN5O3/c1-22(20-28(39)23-8-4-3-5-9-23)32(40)37(26-10-6-7-11-26)18-19-38-31(25-12-13-29(41-2)27(33)21-25)35-30(36-38)24-14-16-34-17-15-24/h3-5,8-9,12-17,21-22,26H,6-7,10-11,18-20H2,1-2H3
• InChIKey: MTCIYWBQEVZUPO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide?

The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide (CID 67522083) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide.

What is the SMILES notation for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide?

The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)C(C)CC(=O)c2ccccc2)C2CCCC2)cc1Cl.

What is the InChIKey of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide?

The InChIKey is MTCIYWBQEVZUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O3/c1-22(20-28(39)23-8-4-3-5-9-23)32(40)37(26-10-6-7-11-26)18-19-38-31(25-12-13-29(41-2)27(33)21-25)35-30(36-38)24-14-16-34-17-15-24/h3-5,8-9,12-17,21-22,26H,6-7,10-11,18-20H2,1-2H3.

What are the key properties of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide has a molecular weight of 572.11 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-methyl-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 67522083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).