2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide

C30H28F7N3O3 — CID 10258787

About 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide

2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 10258787) has the molecular formula C30H28F7N3O3 and a molecular weight of 611.56 g/mol. Its IUPAC name is 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 10258787
• Molecular Formula: C30H28F7N3O3
• Molecular Weight: 611.56 g/mol
• Exact Mass: 611.20
• IUPAC Name: 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: O=C(NC(Cc1ccccc1)C(O)CNCc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(N2CCCC2=O)c1F
• InChI: InChI=1S/C30H28F7N3O3/c31-27-22(14-21(30(35,36)37)15-24(27)40-11-5-10-26(40)42)28(43)39-23(13-18-6-2-1-3-7-18)25(41)17-38-16-19-8-4-9-20(12-19)29(32,33)34/h1-4,6-9,12,14-15,23,25,38,41H,5,10-11,13,16-17H2,(H,39,43)
• InChIKey: PJMHAUGKIIGECO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide (CID 10258787) is 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)C(O)CNCc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(N2CCCC2=O)c1F.

What is the InChIKey of 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide?

The InChIKey is PJMHAUGKIIGECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F7N3O3/c31-27-22(14-21(30(35,36)37)15-24(27)40-11-5-10-26(40)42)28(43)39-23(13-18-6-2-1-3-7-18)25(41)17-38-16-19-8-4-9-20(12-19)29(32,33)34/h1-4,6-9,12,14-15,23,25,38,41H,5,10-11,13,16-17H2,(H,39,43).

What are the key properties of 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide?

2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 611.56 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10258787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).