1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine

C28H34F6N2 — CID 173317143

IUPAC1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
SMILESCc1ccc(C(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C28H34F6N2/c1-20-7-10-22(11-8-20)26(36-15-13-35(14-16-36)25-5-3-2-4-6-25)12-9-21-17-23(27(29,30)31)19-24(18-21)28(32,33)34/h7-8,10-11,17-19,25-26H,2-6,9,12-16H2,1H3
InChIKeyXCDFUZSXQDJYJL-UHFFFAOYSA-N
MW512.58 g/mol
LogP7.66
Rot. Bonds6

About 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine

1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine (PubChem CID 173317143) has the molecular formula C28H34F6N2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine.

Molecular Properties

Compound Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
PubChem CID173317143
Molecular FormulaC28H34F6N2
Molecular Weight512.58 g/mol
Exact Mass512.26
IUPAC Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
SMILESCc1ccc(C(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C28H34F6N2/c1-20-7-10-22(11-8-20)26(36-15-13-35(14-16-36)25-5-3-2-4-6-25)12-9-21-17-23(27(29,30)31)19-24(18-21)28(32,33)34/h7-8,10-11,17-19,25-26H,2-6,9,12-16H2,1H3
InChIKeyXCDFUZSXQDJYJL-UHFFFAOYSA-N
XLogP7.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine?
The IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine (CID 173317143) is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine.
What is the SMILES notation for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine?
The canonical SMILES for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine is Cc1ccc(C(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine?
The InChIKey is XCDFUZSXQDJYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N2/c1-20-7-10-22(11-8-20)26(36-15-13-35(14-16-36)25-5-3-2-4-6-25)12-9-21-17-23(27(29,30)31)19-24(18-21)28(32,33)34/h7-8,10-11,17-19,25-26H,2-6,9,12-16H2,1H3.
What are the key properties of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine?
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine has a molecular weight of 512.58 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine is sourced from PubChem (CID 173317143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).