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

C27H31F7N2 — CID 173317368

IUPAC1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
SMILESFc1ccc(C(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H31F7N2/c28-23-9-7-20(8-10-23)25(36-14-12-35(13-15-36)24-4-2-1-3-5-24)11-6-19-16-21(26(29,30)31)18-22(17-19)27(32,33)34/h7-10,16-18,24-25H,1-6,11-15H2
InChIKeyDDBVLBJUTDJHBV-UHFFFAOYSA-N
MW516.55 g/mol
LogP7.49
Rot. Bonds6

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

1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine (PubChem CID 173317368) has the molecular formula C27H31F7N2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine.

Molecular Properties

Compound Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
PubChem CID173317368
Molecular FormulaC27H31F7N2
Molecular Weight516.55 g/mol
Exact Mass516.24
IUPAC Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
SMILESFc1ccc(C(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H31F7N2/c28-23-9-7-20(8-10-23)25(36-14-12-35(13-15-36)24-4-2-1-3-5-24)11-6-19-16-21(26(29,30)31)18-22(17-19)27(32,33)34/h7-10,16-18,24-25H,1-6,11-15H2
InChIKeyDDBVLBJUTDJHBV-UHFFFAOYSA-N
XLogP7.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 57.49
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-fluorophenyl)propyl]-4-cyclohexylpiperazine?
The IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine (CID 173317368) is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine.
What is the SMILES notation for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine?
The canonical SMILES for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine is Fc1ccc(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-fluorophenyl)propyl]-4-cyclohexylpiperazine?
The InChIKey is DDBVLBJUTDJHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F7N2/c28-23-9-7-20(8-10-23)25(36-14-12-35(13-15-36)24-4-2-1-3-5-24)11-6-19-16-21(26(29,30)31)18-22(17-19)27(32,33)34/h7-10,16-18,24-25H,1-6,11-15H2.
What are the key properties of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine?
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine has a molecular weight of 516.55 g/mol, XLogP of 7.49, 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-fluorophenyl)propyl]-4-cyclohexylpiperazine is sourced from PubChem (CID 173317368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).