N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide

C29H23F3N2O2 — CID 25159392

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide (PubChem CID 25159392) has the molecular formula C29H23F3N2O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide
• PubChem CID: 25159392
• Molecular Formula: C29H23F3N2O2
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.17
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide
• SMILES: Cc1cccc(C#CC(O)(CC2(c3ccccc3)CC2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H23F3N2O2/c1-20-6-5-7-21(16-20)12-13-28(36,19-27(14-15-27)23-8-3-2-4-9-23)26(35)34-24-11-10-22(18-33)25(17-24)29(30,31)32/h2-11,16-17,36H,14-15,19H2,1H3,(H,34,35)
• InChIKey: LTMBUBFOZJFKJV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide (CID 25159392) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide is Cc1cccc(C#CC(O)(CC2(c3ccccc3)CC2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide?

The InChIKey is LTMBUBFOZJFKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O2/c1-20-6-5-7-21(16-20)12-13-28(36,19-27(14-15-27)23-8-3-2-4-9-23)26(35)34-24-11-10-22(18-33)25(17-24)29(30,31)32/h2-11,16-17,36H,14-15,19H2,1H3,(H,34,35).

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide has a molecular weight of 488.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide is sourced from PubChem (CID 25159392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).