1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol

C27H35F3N2O2 — CID 59701240

IUPAC1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol
SMILESCN1CCN(CC(c2ccc(OCc3ccccc3C(F)(F)F)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C27H35F3N2O2/c1-31-15-17-32(18-16-31)19-25(26(33)13-5-2-6-14-26)21-9-11-23(12-10-21)34-20-22-7-3-4-8-24(22)27(28,29)30/h3-4,7-12,25,33H,2,5-6,13-20H2,1H3
InChIKeyGEHMZOZDDSRCCU-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.31
Rot. Bonds7

About 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol

1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol (PubChem CID 59701240) has the molecular formula C27H35F3N2O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol
PubChem CID59701240
Molecular FormulaC27H35F3N2O2
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol
SMILESCN1CCN(CC(c2ccc(OCc3ccccc3C(F)(F)F)cc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C27H35F3N2O2/c1-31-15-17-32(18-16-31)19-25(26(33)13-5-2-6-14-26)21-9-11-23(12-10-21)34-20-22-7-3-4-8-24(22)27(28,29)30/h3-4,7-12,25,33H,2,5-6,13-20H2,1H3
InChIKeyGEHMZOZDDSRCCU-UHFFFAOYSA-N
XLogP5.31
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol (CID 59701240) is 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol is CN1CCN(CC(c2ccc(OCc3ccccc3C(F)(F)F)cc2)C2(O)CCCCC2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol?
The InChIKey is GEHMZOZDDSRCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O2/c1-31-15-17-32(18-16-31)19-25(26(33)13-5-2-6-14-26)21-9-11-23(12-10-21)34-20-22-7-3-4-8-24(22)27(28,29)30/h3-4,7-12,25,33H,2,5-6,13-20H2,1H3.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol?
1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol has a molecular weight of 476.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-1-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 59701240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).