3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide

C20H18F3N5O4 — CID 71448781

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESCc1noc(C)c1CN1CCN2C(C(=O)Nc3cccc(C(F)(F)F)c3)=COC2=NC1=O
InChIInChI=1S/C20H18F3N5O4/c1-11-15(12(2)32-26-11)9-27-6-7-28-16(10-31-19(28)25-18(27)30)17(29)24-14-5-3-4-13(8-14)20(21,22)23/h3-5,8,10H,6-7,9H2,1-2H3,(H,24,29)
InChIKeyRVSXFQZEIGDVEU-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.41
Rot. Bonds4

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (PubChem CID 71448781) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
PubChem CID71448781
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
SMILESCc1noc(C)c1CN1CCN2C(C(=O)Nc3cccc(C(F)(F)F)c3)=COC2=NC1=O
InChIInChI=1S/C20H18F3N5O4/c1-11-15(12(2)32-26-11)9-27-6-7-28-16(10-31-19(28)25-18(27)30)17(29)24-14-5-3-4-13(8-14)20(21,22)23/h3-5,8,10H,6-7,9H2,1-2H3,(H,24,29)
InChIKeyRVSXFQZEIGDVEU-UHFFFAOYSA-N
XLogP3.41
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide with MolForge

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Related Compounds

2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71447513
N-(3-chloro-4-fluorophenyl)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71447865
2-oxo-N-[3-(trifluoromethyl)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-8-carboxamide
CID 71447413
3-[(3-chlorophenyl)methyl]-2-oxo-N-(4-pyrrol-1-ylphenyl)-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide
CID 71448437
4-[(4-ethylphenoxy)methyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19444496
3-tert-butyl-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 110423356
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442400
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 3485366
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146088445
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55310123
(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 39773055
2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063920

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide (CID 71448781) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is Cc1noc(C)c1CN1CCN2C(C(=O)Nc3cccc(C(F)(F)F)c3)=COC2=NC1=O.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
The InChIKey is RVSXFQZEIGDVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-11-15(12(2)32-26-11)9-27-6-7-28-16(10-31-19(28)25-18(27)30)17(29)24-14-5-3-4-13(8-14)20(21,22)23/h3-5,8,10H,6-7,9H2,1-2H3,(H,24,29).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide has a molecular weight of 449.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazepine-7-carboxamide is sourced from PubChem (CID 71448781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).