benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate

C22H22F3NO4 — CID 60566825

IUPACbenzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate
SMILESO=C(CNC(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1)OCc1ccccc1
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)18-8-4-7-17(13-18)21(9-11-29-12-10-21)20(28)26-14-19(27)30-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,26,28)
InChIKeyXAEITKZOBGTWJP-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.61
Rot. Bonds6

About benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate

benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate (PubChem CID 60566825) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate
PubChem CID60566825
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Namebenzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate
SMILESO=C(CNC(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1)OCc1ccccc1
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)18-8-4-7-17(13-18)21(9-11-29-12-10-21)20(28)26-14-19(27)30-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,26,28)
InChIKeyXAEITKZOBGTWJP-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51091401
N-(2-ethoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51092273
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913
N-(4-morpholin-4-ylbutyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 47889696
1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 4782994
N-(2-amino-2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119529643
3-[[1-[3-(trifluoromethyl)phenyl]cyclopentanecarbonyl]amino]propanoic acid
CID 119177258
N-[2-(4-aminophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119549712
N-(furan-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 51123307
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 60567198
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
4-(aminomethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120918176

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate (CID 60566825) is benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate is O=C(CNC(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate?
The InChIKey is XAEITKZOBGTWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c23-22(24,25)18-8-4-7-17(13-18)21(9-11-29-12-10-21)20(28)26-14-19(27)30-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,26,28).
What are the key properties of benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate?
benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate has a molecular weight of 421.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate is sourced from PubChem (CID 60566825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).