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

C35H34F6N2O — CID 173330340

IUPAC1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H34F6N2O/c1-44-32-15-9-8-14-30(32)31(17-16-25-22-28(34(36,37)38)24-29(23-25)35(39,40)41)42-18-20-43(21-19-42)33(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-15,22-24,31,33H,16-21H2,1H3
InChIKeyGVJSRPQXQYWULL-UHFFFAOYSA-N
MW612.66 g/mol
LogP8.81
Rot. Bonds9

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

1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine (PubChem CID 173330340) has the molecular formula C35H34F6N2O and a molecular weight of 612.66 g/mol. Its IUPAC name is 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
PubChem CID173330340
Molecular FormulaC35H34F6N2O
Molecular Weight612.66 g/mol
Exact Mass612.26
IUPAC Name1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H34F6N2O/c1-44-32-15-9-8-14-30(32)31(17-16-25-22-28(34(36,37)38)24-29(23-25)35(39,40)41)42-18-20-43(21-19-42)33(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-15,22-24,31,33H,16-21H2,1H3
InChIKeyGVJSRPQXQYWULL-UHFFFAOYSA-N
XLogP8.81
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 58.81
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-(2-chlorophenyl)piperazine
CID 173316847
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-cyclohexylpiperidine
CID 173317109
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-cyclohexylethyl)piperazine
CID 173317206
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
CID 173330328
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine
CID 173316899
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 52516756
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60590060
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)propyl]-4-cyclohexylpiperazine
CID 173317143
3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030009
1-[(2,6-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3973215
1-[1,3-bis[3,5-bis(trifluoromethyl)phenyl]propyl]-4-cyclohexylpiperazine
CID 173316962

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine?
The IUPAC name of 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine (CID 173330340) is 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine.
What is the SMILES notation for 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine?
The canonical SMILES for 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine is COc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine?
The InChIKey is GVJSRPQXQYWULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6N2O/c1-44-32-15-9-8-14-30(32)31(17-16-25-22-28(34(36,37)38)24-29(23-25)35(39,40)41)42-18-20-43(21-19-42)33(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-15,22-24,31,33H,16-21H2,1H3.
What are the key properties of 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine?
1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine has a molecular weight of 612.66 g/mol, XLogP of 8.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine is sourced from PubChem (CID 173330340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).