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

C36H35ClFN5O2 — CID 67522001

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(3-fluoro-4-phenylphenyl)propanamide (PubChem CID 67522001) has the molecular formula C36H35ClFN5O2 and a molecular weight of 624.16 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-(3-fluoro-4-phenylphenyl)propanamide.

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-(3-fluoro-4-phenylphenyl)propanamide
• PubChem CID: 67522001
• Molecular Formula: C36H35ClFN5O2
• Molecular Weight: 624.16 g/mol
• Exact Mass: 623.25
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(3-fluoro-4-phenylphenyl)propanamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C36H35ClFN5O2/c1-24(27-12-14-30(32(38)23-27)25-8-4-3-5-9-25)36(44)42(29-10-6-7-11-29)20-21-43-35(28-13-15-33(45-2)31(37)22-28)40-34(41-43)26-16-18-39-19-17-26/h3-5,8-9,12-19,22-24,29H,6-7,10-11,20-21H2,1-2H3
• InChIKey: CZNOVXATDPLDRW-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.16
LogP ≤ 5	8.05
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-(3-fluoro-4-phenylphenyl)propanamide?

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-(3-fluoro-4-phenylphenyl)propanamide (CID 67522001) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(3-fluoro-4-phenylphenyl)propanamide.

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-(3-fluoro-4-phenylphenyl)propanamide?

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-(3-fluoro-4-phenylphenyl)propanamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)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-(3-fluoro-4-phenylphenyl)propanamide?

The InChIKey is CZNOVXATDPLDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN5O2/c1-24(27-12-14-30(32(38)23-27)25-8-4-3-5-9-25)36(44)42(29-10-6-7-11-29)20-21-43-35(28-13-15-33(45-2)31(37)22-28)40-34(41-43)26-16-18-39-19-17-26/h3-5,8-9,12-19,22-24,29H,6-7,10-11,20-21H2,1-2H3.

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-(3-fluoro-4-phenylphenyl)propanamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(3-fluoro-4-phenylphenyl)propanamide has a molecular weight of 624.16 g/mol, XLogP of 8.05, 10 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-(3-fluoro-4-phenylphenyl)propanamide is sourced from PubChem (CID 67522001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).