2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

C26H24Cl3F7N2O3 — CID 87763582

About 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (PubChem CID 87763582) has the molecular formula C26H24Cl3F7N2O3 and a molecular weight of 651.83 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
• PubChem CID: 87763582
• Molecular Formula: C26H24Cl3F7N2O3
• Molecular Weight: 651.83 g/mol
• Exact Mass: 650.07
• IUPAC Name: 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
• SMILES: Cc1cc(F)ccc1C1CN(C(=O)OCC(Cl)(Cl)Cl)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24Cl3F7N2O3/c1-14-7-18(30)3-4-19(14)21-12-38(23(40)41-13-24(27,28)29)6-5-20(21)22(39)37(2)11-15-8-16(25(31,32)33)10-17(9-15)26(34,35)36/h3-4,7-10,20-21H,5-6,11-13H2,1-2H3
• InChIKey: LPCJWALNUBVXSU-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (CID 87763582) is 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is Cc1cc(F)ccc1C1CN(C(=O)OCC(Cl)(Cl)Cl)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?

The InChIKey is LPCJWALNUBVXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3F7N2O3/c1-14-7-18(30)3-4-19(14)21-12-38(23(40)41-13-24(27,28)29)6-5-20(21)22(39)37(2)11-15-8-16(25(31,32)33)10-17(9-15)26(34,35)36/h3-4,7-10,20-21H,5-6,11-13H2,1-2H3.

What are the key properties of 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?

2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 651.83 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 87763582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).