1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine

C29H30F6N2O — CID 173316904

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine
SMILESCOc1ccccc1C(C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C29H30F6N2O/c1-20-8-4-6-10-25(20)36-12-14-37(15-13-36)27(2,24-9-5-7-11-26(24)38-3)19-21-16-22(28(30,31)32)18-23(17-21)29(33,34)35/h4-11,16-18H,12-15,19H2,1-3H3
InChIKeyBDBSDTGUTNFTAV-UHFFFAOYSA-N
MW536.56 g/mol
LogP7.32
Rot. Bonds6

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine

1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine (PubChem CID 173316904) has the molecular formula C29H30F6N2O and a molecular weight of 536.56 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine
PubChem CID173316904
Molecular FormulaC29H30F6N2O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine
SMILESCOc1ccccc1C(C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C29H30F6N2O/c1-20-8-4-6-10-25(20)36-12-14-37(15-13-36)27(2,24-9-5-7-11-26(24)38-3)19-21-16-22(28(30,31)32)18-23(17-21)29(33,34)35/h4-11,16-18H,12-15,19H2,1-3H3
InChIKeyBDBSDTGUTNFTAV-UHFFFAOYSA-N
XLogP7.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-cyclopentylpiperazine
CID 173316816
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2597909
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine
CID 173316847
2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
CID 21256654
1-[4-(2-methylphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 112766387
2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108501448
N-benzyl-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4008168
2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxo-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108530744
N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 45199440
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-phenylpropyl]-4-(2,4-dimethoxyphenyl)piperazine
CID 173316899
2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
CID 141443088
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine (CID 173316904) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine is COc1ccccc1C(C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2C)CC1.
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine?
The InChIKey is BDBSDTGUTNFTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O/c1-20-8-4-6-10-25(20)36-12-14-37(15-13-36)27(2,24-9-5-7-11-26(24)38-3)19-21-16-22(28(30,31)32)18-23(17-21)29(33,34)35/h4-11,16-18H,12-15,19H2,1-3H3.
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine?
1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine has a molecular weight of 536.56 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)propan-2-yl]-4-(2-methylphenyl)piperazine is sourced from PubChem (CID 173316904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).