1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea

C23H22ClF4N5O2 — CID 58920474

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea (PubChem CID 58920474) has the molecular formula C23H22ClF4N5O2 and a molecular weight of 511.91 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea
• PubChem CID: 58920474
• Molecular Formula: C23H22ClF4N5O2
• Molecular Weight: 511.91 g/mol
• Exact Mass: 511.14
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea
• SMILES: Cc1nc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)no1
• InChI: InChI=1S/C23H22ClF4N5O2/c1-13-30-20(33-35-13)11-22(19-7-6-16(24)12-29-19,32-21(34)31-18-4-2-3-5-18)14-8-15(23(26,27)28)10-17(25)9-14/h6-10,12,18H,2-5,11H2,1H3,(H2,31,32,34)/t22-/m0/s1
• InChIKey: FRAQDBVSFDCJQC-QFIPXVFZSA-N
• XLogP: 5.31
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.91
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea (CID 58920474) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea is Cc1nc(C[C@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)no1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea?

The InChIKey is FRAQDBVSFDCJQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22ClF4N5O2/c1-13-30-20(33-35-13)11-22(19-7-6-16(24)12-29-19,32-21(34)31-18-4-2-3-5-18)14-8-15(23(26,27)28)10-17(25)9-14/h6-10,12,18H,2-5,11H2,1H3,(H2,31,32,34)/t22-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea has a molecular weight of 511.91 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).