3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid

C16H19F3N2O4 — CID 141368079

IUPAC3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CN(C(=O)O)C1
InChIInChI=1S/C16H19F3N2O4/c1-4-21(11-7-20(8-11)15(23)24)13-6-10(16(17,18)19)5-12(9(13)2)14(22)25-3/h5-6,11H,4,7-8H2,1-3H3,(H,23,24)
InChIKeyWGEVVTLZIHXFAN-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.99
Rot. Bonds4

About 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid

3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid (PubChem CID 141368079) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid
PubChem CID141368079
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid
SMILESCCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CN(C(=O)O)C1
InChIInChI=1S/C16H19F3N2O4/c1-4-21(11-7-20(8-11)15(23)24)13-6-10(16(17,18)19)5-12(9(13)2)14(22)25-3/h5-6,11H,4,7-8H2,1-3H3,(H,23,24)
InChIKeyWGEVVTLZIHXFAN-UHFFFAOYSA-N
XLogP2.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
CID 70873916
methyl 2-methyl-3-[(1-methylpiperidin-4-yl)-propylamino]-5-(trifluoromethyl)benzoate
CID 129108592
methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate
CID 129108681
methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
CID 155147213
methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 70874080
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 157479889
methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 155165037
N-[3-but-1-en-2-yl-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-1-propan-2-ylpiperidin-4-amine
CID 123656616
tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate
CID 163618321
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
CID 146351654
3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid
CID 70874268

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid (CID 141368079) is 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid is CCN(c1cc(C(F)(F)F)cc(C(=O)OC)c1C)C1CN(C(=O)O)C1.
What is the InChIKey of 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid?
The InChIKey is WGEVVTLZIHXFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-4-21(11-7-20(8-11)15(23)24)13-6-10(16(17,18)19)5-12(9(13)2)14(22)25-3/h5-6,11H,4,7-8H2,1-3H3,(H,23,24).
What are the key properties of 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid?
3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]azetidine-1-carboxylic acid is sourced from PubChem (CID 141368079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).