1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide

C36H42F3N5O3 — CID 25191187

About 1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide

1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide (PubChem CID 25191187) has the molecular formula C36H42F3N5O3 and a molecular weight of 649.76 g/mol. Its IUPAC name is 1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide
• PubChem CID: 25191187
• Molecular Formula: C36H42F3N5O3
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.32
• IUPAC Name: 1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)nn1Cc1ccccc1
• InChI: InChI=1S/C36H42F3N5O3/c1-3-18-43(19-4-2)35(47)32-22-31(42-44(32)25-27-14-9-6-10-15-27)34(46)41-30(21-26-12-7-5-8-13-26)33(45)24-40-23-28-16-11-17-29(20-28)36(37,38)39/h5-17,20,22,30,33,40,45H,3-4,18-19,21,23-25H2,1-2H3,(H,41,46)/t30-,33+/m0/s1
• InChIKey: DOMGXHMDHMGEIY-BZKUTMRRSA-N
• XLogP: 5.70
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide (CID 25191187) is 1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide.

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

The canonical SMILES for 1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)nn1Cc1ccccc1.

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

The InChIKey is DOMGXHMDHMGEIY-BZKUTMRRSA-N. The full InChI is InChI=1S/C36H42F3N5O3/c1-3-18-43(19-4-2)35(47)32-22-31(42-44(32)25-27-14-9-6-10-15-27)34(46)41-30(21-26-12-7-5-8-13-26)33(45)24-40-23-28-16-11-17-29(20-28)36(37,38)39/h5-17,20,22,30,33,40,45H,3-4,18-19,21,23-25H2,1-2H3,(H,41,46)/t30-,33+/m0/s1.

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

1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide has a molecular weight of 649.76 g/mol, XLogP of 5.70, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-N,5-N-dipropylpyrazole-3,5-dicarboxamide is sourced from PubChem (CID 25191187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).