4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid

About 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid

4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid (PubChem CID 10078229) has the molecular formula C33H33F4N3O6S and a molecular weight of 675.70 g/mol. Its IUPAC name is 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid.

Molecular Properties

Compound Name	4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid
PubChem CID	10078229
Molecular Formula	C33H33F4N3O6S
Molecular Weight	675.70 g/mol
Exact Mass	675.20
IUPAC Name	4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid
SMILES	CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)ccc1F.O=CO
InChI	InChI=1S/C32H31F4N3O4S.CH2O2/c1-44(42,43)39(26-13-6-3-7-14-26)29-19-24(15-16-27(29)33)31(41)38-28(18-22-9-4-2-5-10-22)30(40)21-37-20-23-11-8-12-25(17-23)32(34,35)36;2-1-3/h2-17,19,28,30,37,40H,18,20-21H2,1H3,(H,38,41);1H,(H,2,3)/t28-,30+;/m0./s1
InChIKey	XDLVTRFTEMVTCV-VYVVXECBSA-N
XLogP	5.13
TPSA	136.04 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid?

The IUPAC name of 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid (CID 10078229) is 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid.

What is the SMILES notation for 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid?

The canonical SMILES for 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid is CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)ccc1F.O=CO.

What is the InChIKey of 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid?

The InChIKey is XDLVTRFTEMVTCV-VYVVXECBSA-N. The full InChI is InChI=1S/C32H31F4N3O4S.CH2O2/c1-44(42,43)39(26-13-6-3-7-14-26)29-19-24(15-16-27(29)33)31(41)38-28(18-22-9-4-2-5-10-22)30(40)21-37-20-23-11-8-12-25(17-23)32(34,35)36;2-1-3/h2-17,19,28,30,37,40H,18,20-21H2,1H3,(H,38,41);1H,(H,2,3)/t28-,30+;/m0./s1.

What are the key properties of 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid?

4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid has a molecular weight of 675.70 g/mol, XLogP of 5.13, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylsulfonylanilino)benzamide;formic acid is sourced from PubChem (CID 10078229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).