benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate

C23H27F3N2O3 — CID 20769437

IUPACbenzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCOCC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OCc2ccccc2)CC1C
InChIInChI=1S/C23H27F3N2O3/c1-17-14-27(22(29)31-15-18-6-4-3-5-7-18)12-13-28(17)21(16-30-2)19-8-10-20(11-9-19)23(24,25)26/h3-11,17,21H,12-16H2,1-2H3
InChIKeyZRGYKZHSCZNLTM-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.74
Rot. Bonds6

About benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate

benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 20769437) has the molecular formula C23H27F3N2O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID20769437
Molecular FormulaC23H27F3N2O3
Molecular Weight436.47 g/mol
Exact Mass436.20
IUPAC Namebenzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCOCC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OCc2ccccc2)CC1C
InChIInChI=1S/C23H27F3N2O3/c1-17-14-27(22(29)31-15-18-6-4-3-5-7-18)12-13-28(17)21(16-30-2)19-8-10-20(11-9-19)23(24,25)26/h3-11,17,21H,12-16H2,1-2H3
InChIKeyZRGYKZHSCZNLTM-UHFFFAOYSA-N
XLogP4.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]-N-methylacetamide
CID 44346438
2-[4-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazin-1-yl]acetonitrile
CID 10140125
4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetic acid
CID 10141196
4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetic acid methyl ester
CID 10300825
4-[(S)-1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-1-piperazineacetamide
CID 20811360
2-[4-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]piperazino]ethanol
CID 22353158
Ethyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperazine-1-carboxylate
CID 44358413
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 58109381
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-morpholin-4-ylethyl)-1,3-oxazinan-2-one
CID 58109672
US11440884, Example 73
CID 150917355
tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 981230
tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 4533742

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate (CID 20769437) is benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate is COCC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OCc2ccccc2)CC1C.
What is the InChIKey of benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ZRGYKZHSCZNLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3/c1-17-14-27(22(29)31-15-18-6-4-3-5-7-18)12-13-28(17)21(16-30-2)19-8-10-20(11-9-19)23(24,25)26/h3-11,17,21H,12-16H2,1-2H3.
What are the key properties of benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 20769437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).