1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea

C27H24ClF6N3O — CID 58920226

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea (PubChem CID 58920226) has the molecular formula C27H24ClF6N3O and a molecular weight of 555.95 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea
• PubChem CID: 58920226
• Molecular Formula: C27H24ClF6N3O
• Molecular Weight: 555.95 g/mol
• Exact Mass: 555.15
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea
• SMILES: O=C(NC1CCC(F)(F)CC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C27H24ClF6N3O/c28-20-6-7-23(35-16-20)26(15-17-4-2-1-3-5-17,18-12-19(27(32,33)34)14-21(29)13-18)37-24(38)36-22-8-10-25(30,31)11-9-22/h1-7,12-14,16,22H,8-11,15H2,(H2,36,37,38)/t26-/m0/s1
• InChIKey: VFCFRNBIFMNTOD-SANMLTNESA-N
• XLogP: 7.26
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.95
LogP ≤ 5	7.26
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-(4,4-difluorocyclohexyl)urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea (CID 58920226) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea is O=C(NC1CCC(F)(F)CC1)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-(4,4-difluorocyclohexyl)urea?

The InChIKey is VFCFRNBIFMNTOD-SANMLTNESA-N. The full InChI is InChI=1S/C27H24ClF6N3O/c28-20-6-7-23(35-16-20)26(15-17-4-2-1-3-5-17,18-12-19(27(32,33)34)14-21(29)13-18)37-24(38)36-22-8-10-25(30,31)11-9-22/h1-7,12-14,16,22H,8-11,15H2,(H2,36,37,38)/t26-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea has a molecular weight of 555.95 g/mol, XLogP of 7.26, 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-(4,4-difluorocyclohexyl)urea is sourced from PubChem (CID 58920226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).