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

C22H22ClF4N3O — CID 58920071

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea (PubChem CID 58920071) has the molecular formula C22H22ClF4N3O and a molecular weight of 455.88 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea
• PubChem CID: 58920071
• Molecular Formula: C22H22ClF4N3O
• Molecular Weight: 455.88 g/mol
• Exact Mass: 455.14
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea
• SMILES: C=CC[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C22H22ClF4N3O/c1-2-9-21(19-8-7-16(23)13-28-19,30-20(31)29-18-5-3-4-6-18)14-10-15(22(25,26)27)12-17(24)11-14/h2,7-8,10-13,18H,1,3-6,9H2,(H2,29,30,31)/t21-/m0/s1
• InChIKey: YBPXSXYODHIGLP-NRFANRHFSA-N
• XLogP: 5.95
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.88
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea (CID 58920071) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea.

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

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

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

The InChIKey is YBPXSXYODHIGLP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClF4N3O/c1-2-9-21(19-8-7-16(23)13-28-19,30-20(31)29-18-5-3-4-6-18)14-10-15(22(25,26)27)12-17(24)11-14/h2,7-8,10-13,18H,1,3-6,9H2,(H2,29,30,31)/t21-/m0/s1.

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl]-3-cyclopentylurea has a molecular weight of 455.88 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 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]but-3-enyl]-3-cyclopentylurea is sourced from PubChem (CID 58920071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).