1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea

C28H28ClF4N3O3 — CID 58921749

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea (PubChem CID 58921749) has the molecular formula C28H28ClF4N3O3 and a molecular weight of 566.00 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea
• PubChem CID: 58921749
• Molecular Formula: C28H28ClF4N3O3
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.18
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea
• SMILES: O=C(NC1CCC(OCCO)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C28H28ClF4N3O3/c29-21-6-9-25(34-17-21)27(16-18-4-2-1-3-5-18,19-12-20(28(31,32)33)14-22(30)13-19)36-26(38)35-23-7-8-24(15-23)39-11-10-37/h1-6,9,12-14,17,23-24,37H,7-8,10-11,15-16H2,(H2,35,36,38)/t23?,24?,27-/m0/s1
• InChIKey: LCVPPYIWLCNLKC-CXTIUDGFSA-N
• XLogP: 5.61
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea (CID 58921749) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea is O=C(NC1CCC(OCCO)C1)N[C@@](Cc1ccccc1)(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]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea?

The InChIKey is LCVPPYIWLCNLKC-CXTIUDGFSA-N. The full InChI is InChI=1S/C28H28ClF4N3O3/c29-21-6-9-25(34-17-21)27(16-18-4-2-1-3-5-18,19-12-20(28(31,32)33)14-22(30)13-19)36-26(38)35-23-7-8-24(15-23)39-11-10-37/h1-6,9,12-14,17,23-24,37H,7-8,10-11,15-16H2,(H2,35,36,38)/t23?,24?,27-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea has a molecular weight of 566.00 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea is sourced from PubChem (CID 58921749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).