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

C26H29ClF3N5O2 — CID 67521524

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4,4,4-trifluoro-2-methylbutanamide (PubChem CID 67521524) has the molecular formula C26H29ClF3N5O2 and a molecular weight of 536.00 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-4,4,4-trifluoro-2-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4,4,4-trifluoro-2-methylbutanamide
• PubChem CID: 67521524
• Molecular Formula: C26H29ClF3N5O2
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4,4,4-trifluoro-2-methylbutanamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)C(C)CC(F)(F)F)C2CCCC2)cc1Cl
• InChI: InChI=1S/C26H29ClF3N5O2/c1-17(16-26(28,29)30)25(36)34(20-5-3-4-6-20)13-14-35-24(19-7-8-22(37-2)21(27)15-19)32-23(33-35)18-9-11-31-12-10-18/h7-12,15,17,20H,3-6,13-14,16H2,1-2H3
• InChIKey: NDIKITRWSAFJNW-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	6.03
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-4,4,4-trifluoro-2-methylbutanamide?

The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4,4,4-trifluoro-2-methylbutanamide (CID 67521524) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4,4,4-trifluoro-2-methylbutanamide.

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-4,4,4-trifluoro-2-methylbutanamide?

The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4,4,4-trifluoro-2-methylbutanamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)C(C)CC(F)(F)F)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-4,4,4-trifluoro-2-methylbutanamide?

The InChIKey is NDIKITRWSAFJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O2/c1-17(16-26(28,29)30)25(36)34(20-5-3-4-6-20)13-14-35-24(19-7-8-22(37-2)21(27)15-19)32-23(33-35)18-9-11-31-12-10-18/h7-12,15,17,20H,3-6,13-14,16H2,1-2H3.

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-4,4,4-trifluoro-2-methylbutanamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4,4,4-trifluoro-2-methylbutanamide has a molecular weight of 536.00 g/mol, XLogP of 6.03, 9 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-4,4,4-trifluoro-2-methylbutanamide is sourced from PubChem (CID 67521524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).