N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

C27H31F5N6O2 — CID 53328921

About N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 53328921) has the molecular formula C27H31F5N6O2 and a molecular weight of 566.58 g/mol. Its IUPAC name is N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• PubChem CID: 53328921
• Molecular Formula: C27H31F5N6O2
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H31F5N6O2/c1-25(2,3)24(39)35-19-5-7-23(21(13-19)27(30,31)32)37-10-8-36(9-11-37)14-26(40,15-38-17-33-16-34-38)20-6-4-18(28)12-22(20)29/h4-7,12-13,16-17,40H,8-11,14-15H2,1-3H3,(H,35,39)
• InChIKey: RMLIGJXSECLNTE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (CID 53328921) is N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?

The InChIKey is RMLIGJXSECLNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N6O2/c1-25(2,3)24(39)35-19-5-7-23(21(13-19)27(30,31)32)37-10-8-36(9-11-37)14-26(40,15-38-17-33-16-34-38)20-6-4-18(28)12-22(20)29/h4-7,12-13,16-17,40H,8-11,14-15H2,1-3H3,(H,35,39).

What are the key properties of N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?

N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 566.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 53328921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).