1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C33H32F6N4O3S — CID 25175994

About 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 25175994) has the molecular formula C33H32F6N4O3S and a molecular weight of 678.70 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 25175994
• Molecular Formula: C33H32F6N4O3S
• Molecular Weight: 678.70 g/mol
• Exact Mass: 678.21
• IUPAC Name: 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n1
• InChI: InChI=1S/C33H32F6N4O3S/c1-20-19-47-29(41-20)18-43(2)31(46)24-10-6-9-23(14-24)30(45)42-27(13-21-7-4-3-5-8-21)28(44)17-40-16-22-11-25(32(34,35)36)15-26(12-22)33(37,38)39/h3-12,14-15,19,27-28,40,44H,13,16-18H2,1-2H3,(H,42,45)/t27-,28+/m0/s1
• InChIKey: XDQIIFFIUBAMED-WUFINQPMSA-N
• XLogP: 6.25
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 25175994) is 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n1.

What is the InChIKey of 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is XDQIIFFIUBAMED-WUFINQPMSA-N. The full InChI is InChI=1S/C33H32F6N4O3S/c1-20-19-47-29(41-20)18-43(2)31(46)24-10-6-9-23(14-24)30(45)42-27(13-21-7-4-3-5-8-21)28(44)17-40-16-22-11-25(32(34,35)36)15-26(12-22)33(37,38)39/h3-12,14-15,19,27-28,40,44H,13,16-18H2,1-2H3,(H,42,45)/t27-,28+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 678.70 g/mol, XLogP of 6.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 25175994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).