2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide

C29H33ClF7N3O — CID 10438671

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide (PubChem CID 10438671) has the molecular formula C29H33ClF7N3O and a molecular weight of 608.04 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
• PubChem CID: 10438671
• Molecular Formula: C29H33ClF7N3O
• Molecular Weight: 608.04 g/mol
• Exact Mass: 607.22
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
• SMILES: CN(CC(c1ccc(F)cc1Cl)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33ClF7N3O/c1-38(27(41)15-19-13-20(28(32,33)34)16-21(14-19)29(35,36)37)18-26(24-6-5-22(31)17-25(24)30)40-11-7-23(8-12-40)39-9-3-2-4-10-39/h5-6,13-14,16-17,23,26H,2-4,7-12,15,18H2,1H3
• InChIKey: JNEKMFLSGNIIOD-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 26.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.04
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide (CID 10438671) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide is CN(CC(c1ccc(F)cc1Cl)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide?

The InChIKey is JNEKMFLSGNIIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF7N3O/c1-38(27(41)15-19-13-20(28(32,33)34)16-21(14-19)29(35,36)37)18-26(24-6-5-22(31)17-25(24)30)40-11-7-23(8-12-40)39-9-3-2-4-10-39/h5-6,13-14,16-17,23,26H,2-4,7-12,15,18H2,1H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide has a molecular weight of 608.04 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 10438671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).