1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea

C24H23ClF4N4O2 — CID 58920659

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

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea (PubChem CID 58920659) has the molecular formula C24H23ClF4N4O2 and a molecular weight of 510.92 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea
• PubChem CID: 58920659
• Molecular Formula: C24H23ClF4N4O2
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.14
• IUPAC Name: 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea
• SMILES: Cc1cc(C[C@@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)on1
• InChI: InChI=1S/C24H23ClF4N4O2/c1-14-8-20(35-33-14)12-23(21-7-6-17(25)13-30-21,32-22(34)31-19-4-2-3-5-19)15-9-16(24(27,28)29)11-18(26)10-15/h6-11,13,19H,2-5,12H2,1H3,(H2,31,32,34)/t23-/m1/s1
• InChIKey: VCIUETBQTZUHGI-HSZRJFAPSA-N
• XLogP: 5.92
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea (CID 58920659) is 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea.

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

The canonical SMILES for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea is Cc1cc(C[C@@](NC(=O)NC2CCCC2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)on1.

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

The InChIKey is VCIUETBQTZUHGI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23ClF4N4O2/c1-14-8-20(35-33-14)12-23(21-7-6-17(25)13-30-21,32-22(34)31-19-4-2-3-5-19)15-9-16(24(27,28)29)11-18(26)10-15/h6-11,13,19H,2-5,12H2,1H3,(H2,31,32,34)/t23-/m1/s1.

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

1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea has a molecular weight of 510.92 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).