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

C26H22ClF6N3O — CID 58920695

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea (PubChem CID 58920695) has the molecular formula C26H22ClF6N3O and a molecular weight of 541.92 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
• PubChem CID: 58920695
• Molecular Formula: C26H22ClF6N3O
• Molecular Weight: 541.92 g/mol
• Exact Mass: 541.14
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
• SMILES: O=C(NC1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C26H22ClF6N3O/c27-19-6-7-22(34-15-19)25(13-16-4-2-1-3-5-16,17-10-18(26(31,32)33)12-20(28)11-17)36-23(37)35-21-8-9-24(29,30)14-21/h1-7,10-12,15,21H,8-9,13-14H2,(H2,35,36,37)/t21?,25-/m0/s1
• InChIKey: WOGLBGNRQWGHDT-QBGQUKIHSA-N
• XLogP: 6.87
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.92
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(3,3-difluorocyclopentyl)urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea (CID 58920695) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea.

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

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea is O=C(NC1CCC(F)(F)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-(3,3-difluorocyclopentyl)urea?

The InChIKey is WOGLBGNRQWGHDT-QBGQUKIHSA-N. The full InChI is InChI=1S/C26H22ClF6N3O/c27-19-6-7-22(34-15-19)25(13-16-4-2-1-3-5-16,17-10-18(26(31,32)33)12-20(28)11-17)36-23(37)35-21-8-9-24(29,30)14-21/h1-7,10-12,15,21H,8-9,13-14H2,(H2,35,36,37)/t21?,25-/m0/s1.

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea has a molecular weight of 541.92 g/mol, XLogP of 6.87, 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]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea is sourced from PubChem (CID 58920695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).