4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C26H29F7N4O — CID 166062526

About 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 166062526) has the molecular formula C26H29F7N4O and a molecular weight of 546.53 g/mol. Its IUPAC name is 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
• PubChem CID: 166062526
• Molecular Formula: C26H29F7N4O
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.22
• IUPAC Name: 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
• SMILES: CCN1CCN(Cc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)c(F)c3)cc2C(F)(F)F)C(=O)C1
• InChI: InChI=1S/C26H29F7N4O/c1-2-35-11-12-37(24(38)16-35)15-17-3-4-19(13-21(17)26(31,32)33)34-20-5-6-23(22(27)14-20)36-9-7-18(8-10-36)25(28,29)30/h3-6,13-14,18,34H,2,7-12,15-16H2,1H3
• InChIKey: OOFUNEXGJJHSSR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?

The IUPAC name of 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 166062526) is 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

What is the SMILES notation for 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?

The canonical SMILES for 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one is CCN1CCN(Cc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)c(F)c3)cc2C(F)(F)F)C(=O)C1.

What is the InChIKey of 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?

The InChIKey is OOFUNEXGJJHSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F7N4O/c1-2-35-11-12-37(24(38)16-35)15-17-3-4-19(13-21(17)26(31,32)33)34-20-5-6-23(22(27)14-20)36-9-7-18(8-10-36)25(28,29)30/h3-6,13-14,18,34H,2,7-12,15-16H2,1H3.

What are the key properties of 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?

4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 546.53 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-1-[[4-[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-2-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 166062526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).