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

C29H30F12N2 — CID 173316962

IUPAC1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
SMILESFC(F)(F)c1cc(CCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C3CCCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F12N2/c30-26(31,32)20-12-18(13-21(16-20)27(33,34)35)6-7-25(43-10-8-42(9-11-43)24-4-2-1-3-5-24)19-14-22(28(36,37)38)17-23(15-19)29(39,40)41/h12-17,24-25H,1-11H2
InChIKeyLNSLDHNUZJIYOH-UHFFFAOYSA-N
MW634.55 g/mol
LogP9.39
Rot. Bonds6

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

1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine (PubChem CID 173316962) has the molecular formula C29H30F12N2 and a molecular weight of 634.55 g/mol. Its IUPAC name is 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine.

Molecular Properties

Compound Name1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
PubChem CID173316962
Molecular FormulaC29H30F12N2
Molecular Weight634.55 g/mol
Exact Mass634.22
IUPAC Name1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
SMILESFC(F)(F)c1cc(CCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C3CCCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F12N2/c30-26(31,32)20-12-18(13-21(16-20)27(33,34)35)6-7-25(43-10-8-42(9-11-43)24-4-2-1-3-5-24)19-14-22(28(36,37)38)17-23(15-19)29(39,40)41/h12-17,24-25H,1-11H2
InChIKeyLNSLDHNUZJIYOH-UHFFFAOYSA-N
XLogP9.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.55
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine?
The IUPAC name of 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine (CID 173316962) is 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine.
What is the SMILES notation for 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine?
The canonical SMILES for 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine is FC(F)(F)c1cc(CCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C3CCCCC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine?
The InChIKey is LNSLDHNUZJIYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F12N2/c30-26(31,32)20-12-18(13-21(16-20)27(33,34)35)6-7-25(43-10-8-42(9-11-43)24-4-2-1-3-5-24)19-14-22(28(36,37)38)17-23(15-19)29(39,40)41/h12-17,24-25H,1-11H2.
What are the key properties of 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine?
1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine has a molecular weight of 634.55 g/mol, XLogP of 9.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine is sourced from PubChem (CID 173316962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).