(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride

C27H27Cl2F7N2O — CID 10129188

IUPAC(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@@H]2[C@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN2Cc2ccccc2)cc1
InChIInChI=1S/C27H25F7N2O.2ClH/c28-23-8-6-20(7-9-23)25-24(35-10-11-36(25)15-18-4-2-1-3-5-18)17-37-16-19-12-21(26(29,30)31)14-22(13-19)27(32,33)34;;/h1-9,12-14,24-25,35H,10-11,15-17H2;2*1H/t24-,25+;;/m0../s1
InChIKeyZFNBPJWRYKTKOU-PEAFHPNTSA-N
MW599.42 g/mol
LogP7.44
Rot. Bonds7

About (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride

(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride (PubChem CID 10129188) has the molecular formula C27H27Cl2F7N2O and a molecular weight of 599.42 g/mol. Its IUPAC name is (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride
PubChem CID10129188
Molecular FormulaC27H27Cl2F7N2O
Molecular Weight599.42 g/mol
Exact Mass598.14
IUPAC Name(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc([C@@H]2[C@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN2Cc2ccccc2)cc1
InChIInChI=1S/C27H25F7N2O.2ClH/c28-23-8-6-20(7-9-23)25-24(35-10-11-36(25)15-18-4-2-1-3-5-18)17-37-16-19-12-21(26(29,30)31)14-22(13-19)27(32,33)34;;/h1-9,12-14,24-25,35H,10-11,15-17H2;2*1H/t24-,25+;;/m0../s1
InChIKeyZFNBPJWRYKTKOU-PEAFHPNTSA-N
XLogP7.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.42
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine
CID 10129189
2-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylpiperazine
CID 22393872
(2R,3S)-4-benzyl-3-(4-fluorophenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]morpholine
CID 21308853
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetonitrile;hydrochloride
CID 22393919
4-benzyl-2-[2-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-3-(4-fluorophenyl)morpholine
CID 21348563
(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
CID 87813267
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride
CID 87611538
[3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 135529404
(3S,4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 52917329
1-[(7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone
CID 59438634
[(2R,3S)-4-benzyl-3-(4-fluorophenyl)morpholin-2-yl] 2,5-bis(trifluoromethyl)benzoate
CID 22860714
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride
CID 10290251

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride?
The IUPAC name of (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride (CID 10129188) is (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride.
What is the SMILES notation for (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride?
The canonical SMILES for (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride is Cl.Cl.Fc1ccc([C@@H]2[C@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN2Cc2ccccc2)cc1.
What is the InChIKey of (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride?
The InChIKey is ZFNBPJWRYKTKOU-PEAFHPNTSA-N. The full InChI is InChI=1S/C27H25F7N2O.2ClH/c28-23-8-6-20(7-9-23)25-24(35-10-11-36(25)15-18-4-2-1-3-5-18)17-37-16-19-12-21(26(29,30)31)14-22(13-19)27(32,33)34;;/h1-9,12-14,24-25,35H,10-11,15-17H2;2*1H/t24-,25+;;/m0../s1.
What are the key properties of (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride?
(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride has a molecular weight of 599.42 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine;dihydrochloride is sourced from PubChem (CID 10129188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).