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

C32H31F5N4O4S — CID 70235614

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

1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 70235614) has the molecular formula C32H31F5N4O4S and a molecular weight of 662.68 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-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)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 70235614
• Molecular Formula: C32H31F5N4O4S
• Molecular Weight: 662.68 g/mol
• Exact Mass: 662.20
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-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](COc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)n1
• InChI: InChI=1S/C32H31F5N4O4S/c1-19-18-46-29(39-19)16-41(2)31(44)22-7-4-6-21(10-22)30(43)40-27(17-45-26-12-24(33)11-25(34)13-26)28(42)15-38-14-20-5-3-8-23(9-20)32(35,36)37/h3-13,18,27-28,38,42H,14-17H2,1-2H3,(H,40,43)/t27-,28+/m0/s1
• InChIKey: MIRNAFDEIRPZHM-WUFINQPMSA-N
• XLogP: 5.35
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-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)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 70235614) is 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-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)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-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)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-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](COc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)n1.

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

The InChIKey is MIRNAFDEIRPZHM-WUFINQPMSA-N. The full InChI is InChI=1S/C32H31F5N4O4S/c1-19-18-46-29(39-19)16-41(2)31(44)22-7-4-6-21(10-22)30(43)40-27(17-45-26-12-24(33)11-25(34)13-26)28(42)15-38-14-20-5-3-8-23(9-20)32(35,36)37/h3-13,18,27-28,38,42H,14-17H2,1-2H3,(H,40,43)/t27-,28+/m0/s1.

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

1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 662.68 g/mol, XLogP of 5.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 70235614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).