3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

C32H31F3N4O3 — CID 56847440

About 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 56847440) has the molecular formula C32H31F3N4O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
• PubChem CID: 56847440
• Molecular Formula: C32H31F3N4O3
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.23
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
• SMILES: O=C(NCc1ccccn1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C32H31F3N4O3/c33-32(34,35)26-13-6-10-23(16-26)19-36-21-29(40)28(17-22-8-2-1-3-9-22)39-31(42)25-12-7-11-24(18-25)30(41)38-20-27-14-4-5-15-37-27/h1-16,18,28-29,36,40H,17,19-21H2,(H,38,41)(H,39,42)/t28-,29+/m0/s1
• InChIKey: RZDCAXABNHZLIC-URLMMPGGSA-N
• XLogP: 4.52
• TPSA: 103.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (CID 56847440) is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is O=C(NCc1ccccn1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.

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

The InChIKey is RZDCAXABNHZLIC-URLMMPGGSA-N. The full InChI is InChI=1S/C32H31F3N4O3/c33-32(34,35)26-13-6-10-23(16-26)19-36-21-29(40)28(17-22-8-2-1-3-9-22)39-31(42)25-12-7-11-24(18-25)30(41)38-20-27-14-4-5-15-37-27/h1-16,18,28-29,36,40H,17,19-21H2,(H,38,41)(H,39,42)/t28-,29+/m0/s1.

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

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 576.62 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 56847440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).