benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate

C33H32F7N3O4 — CID 76692597

About benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate

benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate (PubChem CID 76692597) has the molecular formula C33H32F7N3O4 and a molecular weight of 667.62 g/mol. Its IUPAC name is benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate
• PubChem CID: 76692597
• Molecular Formula: C33H32F7N3O4
• Molecular Weight: 667.62 g/mol
• Exact Mass: 667.23
• IUPAC Name: benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate
• SMILES: Cc1cc(F)ccc1C1CC(CC=O)(NC(=O)OCc2ccccc2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H32F7N3O4/c1-21-14-26(34)8-9-27(21)28-18-31(11-13-44,41-29(45)47-20-22-6-4-3-5-7-22)10-12-43(28)30(46)42(2)19-23-15-24(32(35,36)37)17-25(16-23)33(38,39)40/h3-9,13-17,28H,10-12,18-20H2,1-2H3,(H,41,45)
• InChIKey: XFXXCZWOTPILHJ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.62
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate (CID 76692597) is benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate is Cc1cc(F)ccc1C1CC(CC=O)(NC(=O)OCc2ccccc2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate?

The InChIKey is XFXXCZWOTPILHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F7N3O4/c1-21-14-26(34)8-9-27(21)28-18-31(11-13-44,41-29(45)47-20-22-6-4-3-5-7-22)10-12-43(28)30(46)42(2)19-23-15-24(32(35,36)37)17-25(16-23)33(38,39)40/h3-9,13-17,28H,10-12,18-20H2,1-2H3,(H,41,45).

What are the key properties of benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate?

benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate has a molecular weight of 667.62 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-(2-oxoethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 76692597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).