benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate

C23H25F3N2O5 — CID 46100282

IUPACbenzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N1CCOC(COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H25F3N2O5/c1-16(27-22(30)33-14-17-6-3-2-4-7-17)21(29)28-10-11-31-20(13-28)15-32-19-9-5-8-18(12-19)23(24,25)26/h2-9,12,16,20H,10-11,13-15H2,1H3,(H,27,30)
InChIKeyJQJSXOYSAQWIOU-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.63
Rot. Bonds7

About benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate

benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate (PubChem CID 46100282) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate
PubChem CID46100282
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Namebenzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N1CCOC(COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H25F3N2O5/c1-16(27-22(30)33-14-17-6-3-2-4-7-17)21(29)28-10-11-31-20(13-28)15-32-19-9-5-8-18(12-19)23(24,25)26/h2-9,12,16,20H,10-11,13-15H2,1H3,(H,27,30)
InChIKeyJQJSXOYSAQWIOU-UHFFFAOYSA-N
XLogP3.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-1-oxopropan-2-yl]carbamate
CID 46100288
(3,5-dimethoxy-4-methylphenyl)-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 92761333
(2-chloro-6-methyl-4-pyridinyl)-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 92760487
(4-fluorophenyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 71955614
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
(2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol
CID 99730970
3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
CID 92759892
(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 46100342
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
2-[(3-methylphenoxy)methyl]-N-phenylmorpholine-4-carboxamide
CID 46059378
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
2-[(2R)-4-[(2R)-2-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124683785

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate (CID 46100282) is benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)N1CCOC(COc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate?
The InChIKey is JQJSXOYSAQWIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-16(27-22(30)33-14-17-6-3-2-4-7-17)21(29)28-10-11-31-20(13-28)15-32-19-9-5-8-18(12-19)23(24,25)26/h2-9,12,16,20H,10-11,13-15H2,1H3,(H,27,30).
What are the key properties of benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate?
benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate has a molecular weight of 466.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 46100282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).