2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid

C25H26F4N4O2S — CID 51347165

About 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid

2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid (PubChem CID 51347165) has the molecular formula C25H26F4N4O2S and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid
• PubChem CID: 51347165
• Molecular Formula: C25H26F4N4O2S
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.17
• IUPAC Name: 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)N(C(=S)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(CN2CCCCC2)c(F)c1
• InChI: InChI=1S/C25H26F4N4O2S/c1-24(2,22(34)35)33(19-9-7-17(21(26)13-19)15-32-10-4-3-5-11-32)23(36)31-18-8-6-16(14-30)20(12-18)25(27,28)29/h6-9,12-13H,3-5,10-11,15H2,1-2H3,(H,31,36)(H,34,35)
• InChIKey: KNRBHZQOHSXBIF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid?

The IUPAC name of 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid (CID 51347165) is 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid?

The canonical SMILES for 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid is CC(C)(C(=O)O)N(C(=S)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(CN2CCCCC2)c(F)c1.

What is the InChIKey of 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid?

The InChIKey is KNRBHZQOHSXBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O2S/c1-24(2,22(34)35)33(19-9-7-17(21(26)13-19)15-32-10-4-3-5-11-32)23(36)31-18-8-6-16(14-30)20(12-18)25(27,28)29/h6-9,12-13H,3-5,10-11,15H2,1-2H3,(H,31,36)(H,34,35).

What are the key properties of 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid?

2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid has a molecular weight of 522.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 51347165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).