3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide

C17H20F3N3O2 — CID 19282201

IUPAC3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O2/c1-11-15(12(2)23(3)22-11)8-21-16(24)14-6-4-5-13(7-14)9-25-10-17(18,19)20/h4-7H,8-10H2,1-3H3,(H,21,24)
InChIKeyLZEWICQQFIVZNT-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.05
Rot. Bonds6

About 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide

3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 19282201) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
PubChem CID19282201
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O2/c1-11-15(12(2)23(3)22-11)8-21-16(24)14-6-4-5-13(7-14)9-25-10-17(18,19)20/h4-7H,8-10H2,1-3H3,(H,21,24)
InChIKeyLZEWICQQFIVZNT-UHFFFAOYSA-N
XLogP3.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480
US10793580, Example 73
CID 146216902
3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 148335504
[(2R)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 4-fluoro-3-(trifluoromethyl)benzoate
CID 148438149
3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 2,5-difluorobenzoate
CID 148504427
[(2R)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 2,5-difluorobenzoate
CID 149371282
3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 4-(trifluoromethyl)benzoate
CID 149742477
[(2R)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 3,4-difluorobenzoate
CID 149992697
3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 2-(trifluoromethyl)benzoate
CID 150192072
[(2R)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 2-fluoro-5-(trifluoromethyl)benzoate
CID 150284593
[(2R)-3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)-2-methyl-propyl] 2,3-difluorobenzoate
CID 150866244
3-(3-ethyl-4-oxo-spiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4''-tetrahydropyran]-1-yl)propyl 3-(trifluoromethyl)benzoate
CID 151012530

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (CID 19282201) is 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)c(C)c1CNC(=O)c1cccc(COCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is LZEWICQQFIVZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-11-15(12(2)23(3)22-11)8-21-16(24)14-6-4-5-13(7-14)9-25-10-17(18,19)20/h4-7H,8-10H2,1-3H3,(H,21,24).
What are the key properties of 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 355.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19282201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).