N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide

C31H18F10N2O2 — CID 23582867

About N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 23582867) has the molecular formula C31H18F10N2O2 and a molecular weight of 640.48 g/mol. Its IUPAC name is N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 23582867
• Molecular Formula: C31H18F10N2O2
• Molecular Weight: 640.48 g/mol
• Exact Mass: 640.12
• IUPAC Name: N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: N#Cc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
• InChI: InChI=1S/C31H18F10N2O2/c32-22-12-21(13-23(14-22)45-31(40,41)28(35)36)29(15-17-4-2-1-3-5-17,20-7-9-25(33)19(10-20)16-42)43-27(44)18-6-8-26(34)24(11-18)30(37,38)39/h1-14,28H,15H2,(H,43,44)/t29-/m1/s1
• InChIKey: KHTICCUXQFROMH-GDLZYMKVSA-N
• XLogP: 8.15
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.48
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 23582867) is N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is N#Cc1cc([C@@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.

What is the InChIKey of N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is KHTICCUXQFROMH-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H18F10N2O2/c32-22-12-21(13-23(14-22)45-31(40,41)28(35)36)29(15-17-4-2-1-3-5-17,20-7-9-25(33)19(10-20)16-42)43-27(44)18-6-8-26(34)24(11-18)30(37,38)39/h1-14,28H,15H2,(H,43,44)/t29-/m1/s1.

What are the key properties of N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 640.48 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-cyano-4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 23582867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).