1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea

C26H23Cl2F4N3O — CID 58920749

About 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea

1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (PubChem CID 58920749) has the molecular formula C26H23Cl2F4N3O and a molecular weight of 540.39 g/mol. Its IUPAC name is 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
• PubChem CID: 58920749
• Molecular Formula: C26H23Cl2F4N3O
• Molecular Weight: 540.39 g/mol
• Exact Mass: 539.12
• IUPAC Name: 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
• SMILES: O=C(NC1CCCC1)N[C@@](Cc1cccc(Cl)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C26H23Cl2F4N3O/c27-19-5-3-4-16(10-19)14-25(23-9-8-20(28)15-33-23,35-24(36)34-22-6-1-2-7-22)17-11-18(26(30,31)32)13-21(29)12-17/h3-5,8-13,15,22H,1-2,6-7,14H2,(H2,34,35,36)/t25-/m0/s1
• InChIKey: KAKFAQWDRRLQBU-VWLOTQADSA-N
• XLogP: 7.27
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.39
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea (CID 58920749) is 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea.

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

The canonical SMILES for 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is O=C(NC1CCCC1)N[C@@](Cc1cccc(Cl)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea?

The InChIKey is KAKFAQWDRRLQBU-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23Cl2F4N3O/c27-19-5-3-4-16(10-19)14-25(23-9-8-20(28)15-33-23,35-24(36)34-22-6-1-2-7-22)17-11-18(26(30,31)32)13-21(29)12-17/h3-5,8-13,15,22H,1-2,6-7,14H2,(H2,34,35,36)/t25-/m0/s1.

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

1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea has a molecular weight of 540.39 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).