1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide

C32H40F3N5O4 — CID 68604218

About 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide

1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide (PubChem CID 68604218) has the molecular formula C32H40F3N5O4 and a molecular weight of 615.70 g/mol. Its IUPAC name is 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide
• PubChem CID: 68604218
• Molecular Formula: C32H40F3N5O4
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.30
• IUPAC Name: 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCCCC1COC
• InChI: InChI=1S/C32H40F3N5O4/c1-3-40-28(31(43)39-15-8-7-14-25(39)21-44-2)18-27(38-40)30(42)37-26(17-22-10-5-4-6-11-22)29(41)20-36-19-23-12-9-13-24(16-23)32(33,34)35/h4-6,9-13,16,18,25-26,29,36,41H,3,7-8,14-15,17,19-21H2,1-2H3,(H,37,42)/t25?,26-,29-/m0/s1
• InChIKey: VZAGKUWYBUQOIM-YQVYFVOYSA-N
• XLogP: 4.05
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide?

The IUPAC name of 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide (CID 68604218) is 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide is CCn1nc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCCCC1COC.

What is the InChIKey of 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide?

The InChIKey is VZAGKUWYBUQOIM-YQVYFVOYSA-N. The full InChI is InChI=1S/C32H40F3N5O4/c1-3-40-28(31(43)39-15-8-7-14-25(39)21-44-2)18-27(38-40)30(42)37-26(17-22-10-5-4-6-11-22)29(41)20-36-19-23-12-9-13-24(16-23)32(33,34)35/h4-6,9-13,16,18,25-26,29,36,41H,3,7-8,14-15,17,19-21H2,1-2H3,(H,37,42)/t25?,26-,29-/m0/s1.

What are the key properties of 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide?

1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide has a molecular weight of 615.70 g/mol, XLogP of 4.05, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 68604218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).