1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea

C29H28ClF3N6O2 — CID 67521687

About 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67521687) has the molecular formula C29H28ClF3N6O2 and a molecular weight of 585.03 g/mol. Its IUPAC name is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 67521687
• Molecular Formula: C29H28ClF3N6O2
• Molecular Weight: 585.03 g/mol
• Exact Mass: 584.19
• IUPAC Name: 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C29H28ClF3N6O2/c1-41-25-10-9-20(17-24(25)30)27-36-26(19-11-13-34-14-12-19)37-39(27)16-15-38(23-7-2-3-8-23)28(40)35-22-6-4-5-21(18-22)29(31,32)33/h4-6,9-14,17-18,23H,2-3,7-8,15-16H2,1H3,(H,35,40)
• InChIKey: AODFCFZVYJRNFK-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.03
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea (CID 67521687) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCCC2)cc1Cl.

What is the InChIKey of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is AODFCFZVYJRNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N6O2/c1-41-25-10-9-20(17-24(25)30)27-36-26(19-11-13-34-14-12-19)37-39(27)16-15-38(23-7-2-3-8-23)28(40)35-22-6-4-5-21(18-22)29(31,32)33/h4-6,9-14,17-18,23H,2-3,7-8,15-16H2,1H3,(H,35,40).

What are the key properties of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 585.03 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67521687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).