1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine

C30H38F6N2O — CID 173317206

IUPAC1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCC2CCCCC2)CC1
InChIInChI=1S/C30H38F6N2O/c1-39-28-10-6-5-9-26(28)27(38-17-15-37(16-18-38)14-13-22-7-3-2-4-8-22)12-11-23-19-24(29(31,32)33)21-25(20-23)30(34,35)36/h5-6,9-10,19-22,27H,2-4,7-8,11-18H2,1H3
InChIKeyYASWLIPVHQMSFG-UHFFFAOYSA-N
MW556.64 g/mol
LogP7.99
Rot. Bonds9

About 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine

1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine (PubChem CID 173317206) has the molecular formula C30H38F6N2O and a molecular weight of 556.64 g/mol. Its IUPAC name is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine.

Molecular Properties

Compound Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine
PubChem CID173317206
Molecular FormulaC30H38F6N2O
Molecular Weight556.64 g/mol
Exact Mass556.29
IUPAC Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCC2CCCCC2)CC1
InChIInChI=1S/C30H38F6N2O/c1-39-28-10-6-5-9-26(28)27(38-17-15-37(16-18-38)14-13-22-7-3-2-4-8-22)12-11-23-19-24(29(31,32)33)21-25(20-23)30(34,35)36/h5-6,9-10,19-22,27H,2-4,7-8,11-18H2,1H3
InChIKeyYASWLIPVHQMSFG-UHFFFAOYSA-N
XLogP7.99
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine
CID 173317109
1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
CID 173330340
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine
CID 173316847
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
CID 173330328
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
CID 22086513
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine
CID 173316899
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-fluorophenyl)propyl]-4-cyclohexylpiperazine
CID 173317368
1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
CID 173316962
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
CID 173317143
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 52516756
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea
CID 21256622
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 68812752

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine?
The IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine (CID 173317206) is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine.
What is the SMILES notation for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine?
The canonical SMILES for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine is COc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCC2CCCCC2)CC1.
What is the InChIKey of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine?
The InChIKey is YASWLIPVHQMSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F6N2O/c1-39-28-10-6-5-9-26(28)27(38-17-15-37(16-18-38)14-13-22-7-3-2-4-8-22)12-11-23-19-24(29(31,32)33)21-25(20-23)30(34,35)36/h5-6,9-10,19-22,27H,2-4,7-8,11-18H2,1H3.
What are the key properties of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine?
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine has a molecular weight of 556.64 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine is sourced from PubChem (CID 173317206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).