3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C36H40F3N5O3S — CID 91486244

About 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 91486244) has the molecular formula C36H40F3N5O3S and a molecular weight of 679.81 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 91486244
• Molecular Formula: C36H40F3N5O3S
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.28
• IUPAC Name: 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NC(C)C(O)C(NCc3cccc(C(F)(F)F)c3)c3ccccc3)cc(N(C)C)c2)n1
• InChI: InChI=1S/C36H40F3N5O3S/c1-22-21-48-34(41-22)30-14-9-15-44(30)35(47)27-17-26(18-29(19-27)43(3)4)33(46)42-23(2)32(45)31(25-11-6-5-7-12-25)40-20-24-10-8-13-28(16-24)36(37,38)39/h5-8,10-13,16-19,21,23,30-32,40,45H,9,14-15,20H2,1-4H3,(H,42,46)
• InChIKey: TXZDHDHBINQPNN-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 91486244) is 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NC(C)C(O)C(NCc3cccc(C(F)(F)F)c3)c3ccccc3)cc(N(C)C)c2)n1.

What is the InChIKey of 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is TXZDHDHBINQPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N5O3S/c1-22-21-48-34(41-22)30-14-9-15-44(30)35(47)27-17-26(18-29(19-27)43(3)4)33(46)42-23(2)32(45)31(25-11-6-5-7-12-25)40-20-24-10-8-13-28(16-24)36(37,38)39/h5-8,10-13,16-19,21,23,30-32,40,45H,9,14-15,20H2,1-4H3,(H,42,46).

What are the key properties of 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 679.81 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 91486244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).