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

C30H27ClF6N6O2 — CID 11319761

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

3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea (PubChem CID 11319761) has the molecular formula C30H27ClF6N6O2 and a molecular weight of 653.03 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea
• PubChem CID: 11319761
• Molecular Formula: C30H27ClF6N6O2
• Molecular Weight: 653.03 g/mol
• Exact Mass: 652.18
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C30H27ClF6N6O2/c1-45-25-7-6-19(14-24(25)31)27-40-26(18-8-10-38-11-9-18)41-43(27)13-12-42(23-4-2-3-5-23)28(44)39-22-16-20(29(32,33)34)15-21(17-22)30(35,36)37/h6-11,14-17,23H,2-5,12-13H2,1H3,(H,39,44)
• InChIKey: ZNNSETVORZTUSL-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.03
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea (CID 11319761) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea.

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

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCCC2)cc1Cl.

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

The InChIKey is ZNNSETVORZTUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF6N6O2/c1-45-25-7-6-19(14-24(25)31)27-40-26(18-8-10-38-11-9-18)41-43(27)13-12-42(23-4-2-3-5-23)28(44)39-22-16-20(29(32,33)34)15-21(17-22)30(35,36)37/h6-11,14-17,23H,2-5,12-13H2,1H3,(H,39,44).

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

3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea has a molecular weight of 653.03 g/mol, XLogP of 8.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentylurea is sourced from PubChem (CID 11319761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).