1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine

C29H30F6N2O2 — CID 173316899

IUPAC1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C29H30F6N2O2/c1-38-24-9-11-26(27(19-24)39-2)37-14-12-36(13-15-37)25(21-6-4-3-5-7-21)10-8-20-16-22(28(30,31)32)18-23(17-20)29(33,34)35/h3-7,9,11,16-19,25H,8,10,12-15H2,1-2H3
InChIKeyBHEHPOYHJJKFIZ-UHFFFAOYSA-N
MW552.56 g/mol
LogP7.24
Rot. Bonds8

About 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine

1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine (PubChem CID 173316899) has the molecular formula C29H30F6N2O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine
PubChem CID173316899
Molecular FormulaC29H30F6N2O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C29H30F6N2O2/c1-38-24-9-11-26(27(19-24)39-2)37-14-12-36(13-15-37)25(21-6-4-3-5-7-21)10-8-20-16-22(28(30,31)32)18-23(17-20)29(33,34)35/h3-7,9,11,16-19,25H,8,10,12-15H2,1-2H3
InChIKeyBHEHPOYHJJKFIZ-UHFFFAOYSA-N
XLogP7.24
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Fluoro-phenyl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 10593421
1-(Biphenyl-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
CID 71602583
1-(2'-Fluorobiphenyl-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
CID 71602687
1-(2'-Methylbiphenyl-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
CID 71602691
1-(2'-Methoxybiphenyl-3-yl methyl)-4-(2-methoxyphenyl)piperazine
CID 71678857
1-(2,6-Difluorobenzyl)-4-(2-methoxyphenyl)piperazine
CID 782311
N-(2,4-dimethoxyphenyl)-1-(2-phenylethyl)-4-piperidinamine
CID 783866
N-(2,4-dimethoxyphenyl)-4-(diphenylmethyl)piperazine-1-carbothioamide
CID 1075975
1-(2-Methoxyphenyl)-4-(3-(4-methoxyphenyl)-3-(4-(trifluoromethyl)phenoxy)propyl)piperazine
CID 10529394
N-(2,4-dimethoxyphenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 12741855
1-[1-(3,5-Difluorobenzyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine
CID 23723503
1-[1-(2,6-Difluorobenzyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 23723845

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine?
The IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine (CID 173316899) is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine.
What is the SMILES notation for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine?
The canonical SMILES for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine is COc1ccc(N2CCN(C(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine?
The InChIKey is BHEHPOYHJJKFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O2/c1-38-24-9-11-26(27(19-24)39-2)37-14-12-36(13-15-37)25(21-6-4-3-5-7-21)10-8-20-16-22(28(30,31)32)18-23(17-20)29(33,34)35/h3-7,9,11,16-19,25H,8,10,12-15H2,1-2H3.
What are the key properties of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine?
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine has a molecular weight of 552.56 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine is sourced from PubChem (CID 173316899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).