2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone

C26H31F3N2O3 — CID 90261225

IUPAC2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCCCC1)N1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C26H31F3N2O3/c27-26(28,29)21-8-6-20(7-9-21)18-33-24-12-10-22(11-13-24)30-14-16-31(17-15-30)25(32)19-34-23-4-2-1-3-5-23/h6-13,23H,1-5,14-19H2
InChIKeyGVIOKGIIKGDGOQ-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.28
Rot. Bonds7

About 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone

2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 90261225) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID90261225
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESO=C(COC1CCCCC1)N1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C26H31F3N2O3/c27-26(28,29)21-8-6-20(7-9-21)18-33-24-12-10-22(11-13-24)30-14-16-31(17-15-30)25(32)19-34-23-4-2-1-3-5-23/h6-13,23H,1-5,14-19H2
InChIKeyGVIOKGIIKGDGOQ-UHFFFAOYSA-N
XLogP5.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 90261225) is 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone is O=C(COC1CCCCC1)N1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is GVIOKGIIKGDGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O3/c27-26(28,29)21-8-6-20(7-9-21)18-33-24-12-10-22(11-13-24)30-14-16-31(17-15-30)25(32)19-34-23-4-2-1-3-5-23/h6-13,23H,1-5,14-19H2.
What are the key properties of 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 476.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90261225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).