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

C35H34F3N5O4S — CID 25176318

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

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 25176318) has the molecular formula C35H34F3N5O4S and a molecular weight of 677.75 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 25176318
• Molecular Formula: C35H34F3N5O4S
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.23
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C35H34F3N5O4S/c1-22-21-48-31(41-22)20-43(2)34(46)27-16-25(15-26(17-27)33-40-11-12-47-33)32(45)42-29(14-23-7-4-3-5-8-23)30(44)19-39-18-24-9-6-10-28(13-24)35(36,37)38/h3-13,15-17,21,29-30,39,44H,14,18-20H2,1-2H3,(H,42,45)/t29-,30+/m0/s1
• InChIKey: PFNAFYQLFOIFRO-XZWHSSHBSA-N
• XLogP: 5.89
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide (CID 25176318) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc(-c3ncco3)c2)n1.

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

The InChIKey is PFNAFYQLFOIFRO-XZWHSSHBSA-N. The full InChI is InChI=1S/C35H34F3N5O4S/c1-22-21-48-31(41-22)20-43(2)34(46)27-16-25(15-26(17-27)33-40-11-12-47-33)32(45)42-29(14-23-7-4-3-5-8-23)30(44)19-39-18-24-9-6-10-28(13-24)35(36,37)38/h3-13,15-17,21,29-30,39,44H,14,18-20H2,1-2H3,(H,42,45)/t29-,30+/m0/s1.

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

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 677.75 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 25176318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).