1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

C27H33F3N2O2 — CID 174520237

About 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol

1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (PubChem CID 174520237) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
• PubChem CID: 174520237
• Molecular Formula: C27H33F3N2O2
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.25
• IUPAC Name: 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol
• SMILES: OC1([C@H](CN2CCN(C=Cc3ccccc3)CC2)c2cccc(OC(F)(F)F)c2)CCCCC1
• InChI: InChI=1S/C27H33F3N2O2/c28-27(29,30)34-24-11-7-10-23(20-24)25(26(33)13-5-2-6-14-26)21-32-18-16-31(17-19-32)15-12-22-8-3-1-4-9-22/h1,3-4,7-12,15,20,25,33H,2,5-6,13-14,16-19,21H2/t25-/m1/s1
• InChIKey: FNQLLEVEANMVQN-RUZDIDTESA-N
• XLogP: 5.65
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?

The IUPAC name of 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol (CID 174520237) is 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol.

What is the SMILES notation for 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?

The canonical SMILES for 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is OC1([C@H](CN2CCN(C=Cc3ccccc3)CC2)c2cccc(OC(F)(F)F)c2)CCCCC1.

What is the InChIKey of 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?

The InChIKey is FNQLLEVEANMVQN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33F3N2O2/c28-27(29,30)34-24-11-7-10-23(20-24)25(26(33)13-5-2-6-14-26)21-32-18-16-31(17-19-32)15-12-22-8-3-1-4-9-22/h1,3-4,7-12,15,20,25,33H,2,5-6,13-14,16-19,21H2/t25-/m1/s1.

What are the key properties of 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol?

1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 474.57 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-[4-(2-phenylethenyl)piperazin-1-yl]-1-[3-(trifluoromethoxy)phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 174520237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).