1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine

C27H32F6N2O — CID 173316816

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine
SMILESCOc1ccccc1C(C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C27H32F6N2O/c1-25(23-9-5-6-10-24(23)36-2,35-13-11-34(12-14-35)22-7-3-4-8-22)18-19-15-20(26(28,29)30)17-21(16-19)27(31,32)33/h5-6,9-10,15-17,22H,3-4,7-8,11-14,18H2,1-2H3
InChIKeyZZWRFEQFHICNQR-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.75
Rot. Bonds6

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine

1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine (PubChem CID 173316816) has the molecular formula C27H32F6N2O and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine
PubChem CID173316816
Molecular FormulaC27H32F6N2O
Molecular Weight514.55 g/mol
Exact Mass514.24
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine
SMILESCOc1ccccc1C(C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C27H32F6N2O/c1-25(23-9-5-6-10-24(23)36-2,35-13-11-34(12-14-35)22-7-3-4-8-22)18-19-15-20(26(28,29)30)17-21(16-19)27(31,32)33/h5-6,9-10,15-17,22H,3-4,7-8,11-14,18H2,1-2H3
InChIKeyZZWRFEQFHICNQR-UHFFFAOYSA-N
XLogP6.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine
CID 173316904
1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2,3-dichlorophenyl)propan-2-yl]-4-cyclohexylpiperazine
CID 173317333
2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
CID 21256654
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine
CID 173317109
4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
CID 59966198
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
CID 173317368
1-cyclohexyl-4-[4-(2-methoxyphenyl)cyclohexyl]piperazine;ethane
CID 143500480
3-(azepan-1-yl)-3-(2-methoxyphenyl)butanoic acid
CID 64527131
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
CID 173317143
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-cyclopentylpiperazin-1-yl)-N-methyl-2-phenylacetamide
CID 20666481
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine
CID 173317206
1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
CID 173316962

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine (CID 173316816) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine is COc1ccccc1C(C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine?
The InChIKey is ZZWRFEQFHICNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N2O/c1-25(23-9-5-6-10-24(23)36-2,35-13-11-34(12-14-35)22-7-3-4-8-22)18-19-15-20(26(28,29)30)17-21(16-19)27(31,32)33/h5-6,9-10,15-17,22H,3-4,7-8,11-14,18H2,1-2H3.
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine?
1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine has a molecular weight of 514.55 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine is sourced from PubChem (CID 173316816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).