1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine

C27H34ClF3N2O — CID 151145781

IUPAC1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine
SMILESCN1CCN(CC(c2ccc(OCc3cccc(C(F)(F)F)c3)c(Cl)c2)C2CCCCC2)CC1
InChIInChI=1S/C27H34ClF3N2O/c1-32-12-14-33(15-13-32)18-24(21-7-3-2-4-8-21)22-10-11-26(25(28)17-22)34-19-20-6-5-9-23(16-20)27(29,30)31/h5-6,9-11,16-17,21,24H,2-4,7-8,12-15,18-19H2,1H3
InChIKeyMXEBUHLXISIJAE-UHFFFAOYSA-N
MW495.03 g/mol
LogP6.85
Rot. Bonds7

About 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine

1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine (PubChem CID 151145781) has the molecular formula C27H34ClF3N2O and a molecular weight of 495.03 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine
PubChem CID151145781
Molecular FormulaC27H34ClF3N2O
Molecular Weight495.03 g/mol
Exact Mass494.23
IUPAC Name1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine
SMILESCN1CCN(CC(c2ccc(OCc3cccc(C(F)(F)F)c3)c(Cl)c2)C2CCCCC2)CC1
InChIInChI=1S/C27H34ClF3N2O/c1-32-12-14-33(15-13-32)18-24(21-7-3-2-4-8-21)22-10-11-26(25(28)17-22)34-19-20-6-5-9-23(16-20)27(29,30)31/h5-6,9-11,16-17,21,24H,2-4,7-8,12-15,18-19H2,1H3
InChIKeyMXEBUHLXISIJAE-UHFFFAOYSA-N
XLogP6.85
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(3-chlorophenyl)-2-cyclopentylethyl]-4-methylpiperazine
CID 129382633
1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
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2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
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CID 60627388
2-methoxy-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
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2-chloro-1-[(3-ethenylphenyl)methoxy]-4-(trifluoromethyl)benzene
CID 155146173
[4-(aminomethyl)phenyl]methanamine;cyclohexanamine;N,1-dimethylpiperidin-4-amine;[3-(trifluoromethyl)phenyl]methanamine
CID 70122063
CID 155701604
CID 155701604

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine (CID 151145781) is 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine is CN1CCN(CC(c2ccc(OCc3cccc(C(F)(F)F)c3)c(Cl)c2)C2CCCCC2)CC1.
What is the InChIKey of 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine?
The InChIKey is MXEBUHLXISIJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N2O/c1-32-12-14-33(15-13-32)18-24(21-7-3-2-4-8-21)22-10-11-26(25(28)17-22)34-19-20-6-5-9-23(16-20)27(29,30)31/h5-6,9-11,16-17,21,24H,2-4,7-8,12-15,18-19H2,1H3.
What are the key properties of 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine?
1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine has a molecular weight of 495.03 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine is sourced from PubChem (CID 151145781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).