tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate

C29H34F7N3O3 — CID 11456226

About tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate

tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate (PubChem CID 11456226) has the molecular formula C29H34F7N3O3 and a molecular weight of 605.60 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate
• PubChem CID: 11456226
• Molecular Formula: C29H34F7N3O3
• Molecular Weight: 605.60 g/mol
• Exact Mass: 605.25
• IUPAC Name: tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate
• SMILES: Cc1cc(F)ccc1C1C(NC(=O)OC(C)(C)C)CCCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H34F7N3O3/c1-16-12-21(30)9-10-22(16)24-23(37-25(40)42-27(3,4)5)8-7-11-39(24)26(41)38(6)17(2)18-13-19(28(31,32)33)15-20(14-18)29(34,35)36/h9-10,12-15,17,23-24H,7-8,11H2,1-6H3,(H,37,40)
• InChIKey: OHEJSDBDLZHHAN-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.60
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate (CID 11456226) is tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate is Cc1cc(F)ccc1C1C(NC(=O)OC(C)(C)C)CCCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is OHEJSDBDLZHHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F7N3O3/c1-16-12-21(30)9-10-22(16)24-23(37-25(40)42-27(3,4)5)8-7-11-39(24)26(41)38(6)17(2)18-13-19(28(31,32)33)15-20(14-18)29(34,35)36/h9-10,12-15,17,23-24H,7-8,11H2,1-6H3,(H,37,40).

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

tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate has a molecular weight of 605.60 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 11456226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).