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

C33H42F4N2O3 — CID 58742007

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

2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone (PubChem CID 58742007) has the molecular formula C33H42F4N2O3 and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone
• PubChem CID: 58742007
• Molecular Formula: C33H42F4N2O3
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.31
• IUPAC Name: 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)C1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1
• InChI: InChI=1S/C33H42F4N2O3/c1-22(40)24-12-10-23(11-13-24)18-30(41)39-17-16-38(20-29(39)32(2,3)4)31(25-8-6-5-7-9-25)26-14-15-28(27(34)19-26)42-21-33(35,36)37/h5-9,14-15,19,23-24,29,31H,10-13,16-18,20-21H2,1-4H3/t23?,24?,29-,31?/m1/s1
• InChIKey: AXKBABIMHXHSNX-SZTLJINOSA-N
• XLogP: 7.20
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone (CID 58742007) is 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone is CC(=O)C1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)c(F)c3)C[C@@H]2C(C)(C)C)CC1.

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

The InChIKey is AXKBABIMHXHSNX-SZTLJINOSA-N. The full InChI is InChI=1S/C33H42F4N2O3/c1-22(40)24-12-10-23(11-13-24)18-30(41)39-17-16-38(20-29(39)32(2,3)4)31(25-8-6-5-7-9-25)26-14-15-28(27(34)19-26)42-21-33(35,36)37/h5-9,14-15,19,23-24,29,31H,10-13,16-18,20-21H2,1-4H3/t23?,24?,29-,31?/m1/s1.

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

2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone has a molecular weight of 590.70 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylcyclohexyl)-1-[(2S)-2-tert-butyl-4-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-phenylmethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58742007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).