N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-fluorobenzoyl)benzamide

C35H31ClFN5O3 — CID 67522116

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-fluorobenzoyl)benzamide (PubChem CID 67522116) has the molecular formula C35H31ClFN5O3 and a molecular weight of 624.12 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-(4-fluorobenzoyl)benzamide.

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-(4-fluorobenzoyl)benzamide
• PubChem CID: 67522116
• Molecular Formula: C35H31ClFN5O3
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.21
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-fluorobenzoyl)benzamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C35H31ClFN5O3/c1-45-31-15-12-25(22-30(31)36)34-39-33(24-16-18-38-19-17-24)40-42(34)21-20-41(27-6-2-3-7-27)35(44)29-9-5-4-8-28(29)32(43)23-10-13-26(37)14-11-23/h4-5,8-19,22,27H,2-3,6-7,20-21H2,1H3
• InChIKey: WHGXIZNQNPAZQD-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	7.12
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-(4-fluorobenzoyl)benzamide?

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-(4-fluorobenzoyl)benzamide (CID 67522116) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-fluorobenzoyl)benzamide.

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-(4-fluorobenzoyl)benzamide?

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-(4-fluorobenzoyl)benzamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)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-(4-fluorobenzoyl)benzamide?

The InChIKey is WHGXIZNQNPAZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN5O3/c1-45-31-15-12-25(22-30(31)36)34-39-33(24-16-18-38-19-17-24)40-42(34)21-20-41(27-6-2-3-7-27)35(44)29-9-5-4-8-28(29)32(43)23-10-13-26(37)14-11-23/h4-5,8-19,22,27H,2-3,6-7,20-21H2,1H3.

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-(4-fluorobenzoyl)benzamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-fluorobenzoyl)benzamide has a molecular weight of 624.12 g/mol, XLogP of 7.12, 10 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-(4-fluorobenzoyl)benzamide is sourced from PubChem (CID 67522116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).