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

C30H30ClF2N5O2 — CID 67521878

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3,4-difluorophenyl)propanamide (PubChem CID 67521878) has the molecular formula C30H30ClF2N5O2 and a molecular weight of 566.05 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-3-(3,4-difluorophenyl)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-3-(3,4-difluorophenyl)propanamide
• PubChem CID: 67521878
• Molecular Formula: C30H30ClF2N5O2
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.21
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3,4-difluorophenyl)propanamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)CCc2ccc(F)c(F)c2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C30H30ClF2N5O2/c1-40-27-10-8-22(19-24(27)31)30-35-29(21-12-14-34-15-13-21)36-38(30)17-16-37(23-4-2-3-5-23)28(39)11-7-20-6-9-25(32)26(33)18-20/h6,8-10,12-15,18-19,23H,2-5,7,11,16-17H2,1H3
• InChIKey: ATZZMTATGYFJGW-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	6.35
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-3-(3,4-difluorophenyl)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-3-(3,4-difluorophenyl)propanamide (CID 67521878) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3,4-difluorophenyl)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-3-(3,4-difluorophenyl)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-3-(3,4-difluorophenyl)propanamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)CCc2ccc(F)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-3-(3,4-difluorophenyl)propanamide?

The InChIKey is ATZZMTATGYFJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N5O2/c1-40-27-10-8-22(19-24(27)31)30-35-29(21-12-14-34-15-13-21)36-38(30)17-16-37(23-4-2-3-5-23)28(39)11-7-20-6-9-25(32)26(33)18-20/h6,8-10,12-15,18-19,23H,2-5,7,11,16-17H2,1H3.

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-3-(3,4-difluorophenyl)propanamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-(3,4-difluorophenyl)propanamide has a molecular weight of 566.05 g/mol, XLogP of 6.35, 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-3-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 67521878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).