2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone

C32H44F3N3O2 — CID 142219796

About 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone (PubChem CID 142219796) has the molecular formula C32H44F3N3O2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone
• PubChem CID: 142219796
• Molecular Formula: C32H44F3N3O2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.34
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(C3=CC=C(C(F)(F)F)C(C)C3)c3ccccc3)C[C@@H]2C(C)(C)C)CC1
• InChI: InChI=1S/C32H44F3N3O2/c1-22-19-26(11-12-27(22)32(33,34)35)30(25-9-7-6-8-10-25)37-17-18-38(28(21-37)31(3,4)5)29(40)20-24-13-15-36(16-14-24)23(2)39/h6-12,22,24,28,30H,13-21H2,1-5H3/t22?,28-,30?/m1/s1
• InChIKey: MGMHRZNYXBUYSQ-YNUMGSQSSA-N
• XLogP: 6.39
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone (CID 142219796) is 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(C3=CC=C(C(F)(F)F)C(C)C3)c3ccccc3)C[C@@H]2C(C)(C)C)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone?

The InChIKey is MGMHRZNYXBUYSQ-YNUMGSQSSA-N. The full InChI is InChI=1S/C32H44F3N3O2/c1-22-19-26(11-12-27(22)32(33,34)35)30(25-9-7-6-8-10-25)37-17-18-38(28(21-37)31(3,4)5)29(40)20-24-13-15-36(16-14-24)23(2)39/h6-12,22,24,28,30H,13-21H2,1-5H3/t22?,28-,30?/m1/s1.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone?

2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone has a molecular weight of 559.72 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142219796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).