2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone

C32H41F4N3O3 — CID 20794573

About 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone (PubChem CID 20794573) has the molecular formula C32H41F4N3O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone
• PubChem CID: 20794573
• Molecular Formula: C32H41F4N3O3
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.31
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)CC2C(C)(C)C)CC1
• InChI: InChI=1S/C32H41F4N3O3/c1-22(40)37-14-12-23(13-15-37)18-29(41)39-17-16-38(20-28(39)31(2,3)4)30(24-8-6-5-7-9-24)25-10-11-27(26(33)19-25)42-21-32(34,35)36/h5-11,19,23,28,30H,12-18,20-21H2,1-4H3
• InChIKey: OKZCYDMMZVDQAM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone (CID 20794573) is 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)CC2C(C)(C)C)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone?

The InChIKey is OKZCYDMMZVDQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F4N3O3/c1-22(40)37-14-12-23(13-15-37)18-29(41)39-17-16-38(20-28(39)31(2,3)4)30(24-8-6-5-7-9-24)25-10-11-27(26(33)19-25)42-21-32(34,35)36/h5-11,19,23,28,30H,12-18,20-21H2,1-4H3.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone?

2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone has a molecular weight of 591.69 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20794573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).