N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide

C33H33F3N4O4S — CID 68732119

About N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide

N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide (PubChem CID 68732119) has the molecular formula C33H33F3N4O4S and a molecular weight of 638.71 g/mol. Its IUPAC name is N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide
• PubChem CID: 68732119
• Molecular Formula: C33H33F3N4O4S
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.22
• IUPAC Name: N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide
• SMILES: Cc1csc([C@H]2COCN2C(=O)c2cccc(C(=O)N[C@@H](C)CC(NCc3cccc(C(F)(F)F)c3)c3cccc(O)c3)c2)n1
• InChI: InChI=1S/C33H33F3N4O4S/c1-20(12-28(23-7-5-11-27(41)15-23)37-16-22-6-3-10-26(13-22)33(34,35)36)38-30(42)24-8-4-9-25(14-24)32(43)40-19-44-17-29(40)31-39-21(2)18-45-31/h3-11,13-15,18,20,28-29,37,41H,12,16-17,19H2,1-2H3,(H,38,42)/t20-,28?,29+/m0/s1
• InChIKey: GXDZKSNNAGKBFO-AXHIVRDPSA-N
• XLogP: 6.39
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide?

The IUPAC name of N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide (CID 68732119) is N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide.

What is the SMILES notation for N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide?

The canonical SMILES for N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide is Cc1csc([C@H]2COCN2C(=O)c2cccc(C(=O)N[C@@H](C)CC(NCc3cccc(C(F)(F)F)c3)c3cccc(O)c3)c2)n1.

What is the InChIKey of N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide?

The InChIKey is GXDZKSNNAGKBFO-AXHIVRDPSA-N. The full InChI is InChI=1S/C33H33F3N4O4S/c1-20(12-28(23-7-5-11-27(41)15-23)37-16-22-6-3-10-26(13-22)33(34,35)36)38-30(42)24-8-4-9-25(14-24)32(43)40-19-44-17-29(40)31-39-21(2)18-45-31/h3-11,13-15,18,20,28-29,37,41H,12,16-17,19H2,1-2H3,(H,38,42)/t20-,28?,29+/m0/s1.

What are the key properties of N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide?

N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide has a molecular weight of 638.71 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(3-hydroxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(4R)-4-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazolidine-3-carbonyl]benzamide is sourced from PubChem (CID 68732119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).