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

C29H29ClFN5O2 — CID 67521478

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-fluoro-5-methylbenzamide (PubChem CID 67521478) has the molecular formula C29H29ClFN5O2 and a molecular weight of 534.04 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-fluoro-5-methylbenzamide.

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-fluoro-5-methylbenzamide
• PubChem CID: 67521478
• Molecular Formula: C29H29ClFN5O2
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-fluoro-5-methylbenzamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cc(C)ccc2F)C2CCCC2)cc1Cl
• InChI: InChI=1S/C29H29ClFN5O2/c1-19-7-9-25(31)23(17-19)29(37)35(22-5-3-4-6-22)15-16-36-28(21-8-10-26(38-2)24(30)18-21)33-27(34-36)20-11-13-32-14-12-20/h7-14,17-18,22H,3-6,15-16H2,1-2H3
• InChIKey: KSSRQAWCXFUESN-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-fluoro-5-methylbenzamide?

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-fluoro-5-methylbenzamide (CID 67521478) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-fluoro-5-methylbenzamide.

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-fluoro-5-methylbenzamide?

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-fluoro-5-methylbenzamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2cc(C)ccc2F)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-fluoro-5-methylbenzamide?

The InChIKey is KSSRQAWCXFUESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O2/c1-19-7-9-25(31)23(17-19)29(37)35(22-5-3-4-6-22)15-16-36-28(21-8-10-26(38-2)24(30)18-21)33-27(34-36)20-11-13-32-14-12-20/h7-14,17-18,22H,3-6,15-16H2,1-2H3.

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-fluoro-5-methylbenzamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-fluoro-5-methylbenzamide has a molecular weight of 534.04 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-fluoro-5-methylbenzamide is sourced from PubChem (CID 67521478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).