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

C32H22F8N2O2 — CID 140633363

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

N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 140633363) has the molecular formula C32H22F8N2O2 and a molecular weight of 618.52 g/mol. Its IUPAC name is N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 140633363
• Molecular Formula: C32H22F8N2O2
• Molecular Weight: 618.52 g/mol
• Exact Mass: 618.16
• IUPAC Name: N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
• SMILES: C[C@H](C#N)Oc1cc([C@@](Cc2ccccc2)(NC(=O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F
• InChI: InChI=1S/C32H22F8N2O2/c1-19(18-41)44-28-16-22(10-11-27(28)34)30(17-20-6-3-2-4-7-20,24-13-25(32(38,39)40)15-26(33)14-24)42-29(43)21-8-5-9-23(12-21)31(35,36)37/h2-16,19H,17H2,1H3,(H,42,43)/t19-,30-/m1/s1
• InChIKey: HUZAAUZZIPVBAN-HZAQMHFWSA-N
• XLogP: 8.21
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.52
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide (CID 140633363) is N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide is C[C@H](C#N)Oc1cc([C@@](Cc2ccccc2)(NC(=O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.

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

The InChIKey is HUZAAUZZIPVBAN-HZAQMHFWSA-N. The full InChI is InChI=1S/C32H22F8N2O2/c1-19(18-41)44-28-16-22(10-11-27(28)34)30(17-20-6-3-2-4-7-20,24-13-25(32(38,39)40)15-26(33)14-24)42-29(43)21-8-5-9-23(12-21)31(35,36)37/h2-16,19H,17H2,1H3,(H,42,43)/t19-,30-/m1/s1.

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

N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 618.52 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 140633363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).