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

C27H25F7N2O — CID 10129189

IUPAC(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine
SMILESFc1ccc([C@@H]2[C@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN2Cc2ccccc2)cc1
InChIInChI=1S/C27H25F7N2O/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/t24-,25+/m0/s1
InChIKeyPIUJRVFDCWFIJT-LOSJGSFVSA-N
MW526.50 g/mol
LogP6.60
Rot. Bonds7

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

(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine (PubChem CID 10129189) has the molecular formula C27H25F7N2O and a molecular weight of 526.50 g/mol. Its IUPAC name is (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine
PubChem CID10129189
Molecular FormulaC27H25F7N2O
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC Name(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine
SMILESFc1ccc([C@@H]2[C@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN2Cc2ccccc2)cc1
InChIInChI=1S/C27H25F7N2O/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/t24-,25+/m0/s1
InChIKeyPIUJRVFDCWFIJT-LOSJGSFVSA-N
XLogP6.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine?
The IUPAC name of (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine (CID 10129189) is (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine.
What is the SMILES notation for (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine?
The canonical SMILES for (2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine is 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?
The InChIKey is PIUJRVFDCWFIJT-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H25F7N2O/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/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?
(2R,3R)-1-benzyl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-(4-fluorophenyl)piperazine has a molecular weight of 526.50 g/mol, XLogP of 6.60, 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 is sourced from PubChem (CID 10129189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).