N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide

C30H23F7NOP — CID 162553611

About N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide

N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide (PubChem CID 162553611) has the molecular formula C30H23F7NOP and a molecular weight of 577.48 g/mol. Its IUPAC name is N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide
• PubChem CID: 162553611
• Molecular Formula: C30H23F7NOP
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.14
• IUPAC Name: N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide
• SMILES: CC(F)(F)c1cc(F)cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)P)c2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C30H23F7NOP/c1-28(34,35)21-14-22(16-24(32)15-21)29(17-18-5-3-2-4-6-18,20-8-10-23(31)11-9-20)38-27(39)19-7-12-26(33)25(13-19)30(36,37)40/h2-16H,17,40H2,1H3,(H,38,39)/t29-/m0/s1
• InChIKey: FWHPCCQWAXVDSN-LJAQVGFWSA-N
• XLogP: 8.06
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide?

The IUPAC name of N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide (CID 162553611) is N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide.

What is the SMILES notation for N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide?

The canonical SMILES for N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide is CC(F)(F)c1cc(F)cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)P)c2)c2ccc(F)cc2)c1.

What is the InChIKey of N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide?

The InChIKey is FWHPCCQWAXVDSN-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H23F7NOP/c1-28(34,35)21-14-22(16-24(32)15-21)29(17-18-5-3-2-4-6-18,20-8-10-23(31)11-9-20)38-27(39)19-7-12-26(33)25(13-19)30(36,37)40/h2-16H,17,40H2,1H3,(H,38,39)/t29-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide?

N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide has a molecular weight of 577.48 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 162553611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).