2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone

C16H16F3N3O3 — CID 92610851

IUPAC2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCOCC(=O)N1CCc2onc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C16H16F3N3O3/c1-24-9-14(23)22-6-5-13-12(8-22)15(21-25-13)20-11-4-2-3-10(7-11)16(17,18)19/h2-4,7H,5-6,8-9H2,1H3,(H,20,21)
InChIKeyMHUMFYUDCBCXOU-UHFFFAOYSA-N
MW355.32 g/mol
LogP2.97
Rot. Bonds4

About 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone

2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 92610851) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID92610851
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCOCC(=O)N1CCc2onc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C16H16F3N3O3/c1-24-9-14(23)22-6-5-13-12(8-22)15(21-25-13)20-11-4-2-3-10(7-11)16(17,18)19/h2-4,7H,5-6,8-9H2,1H3,(H,20,21)
InChIKeyMHUMFYUDCBCXOU-UHFFFAOYSA-N
XLogP2.97
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-anilino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
CID 95828317
N-[3-[[3-(3-fluoroanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl]phenyl]acetamide
CID 95813211
1-(3-anilino-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-(2-propan-2-ylimidazol-1-yl)ethanone
CID 92581530
N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857015
(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056700
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 162651148
5-[3-fluoro-4-(trifluoromethyl)benzoyl]-N-(2-methoxyethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
CID 57434464
N-(3-fluorophenyl)-5-[(2-methoxy-4-methylphenyl)methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-amine
CID 92556298
2-methoxy-1-[4-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 155686389
1-[4-[3-(2-ethylanilino)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-oxobutyl]pyrrolidin-2-one
CID 92589175
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone (CID 92610851) is 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone is COCC(=O)N1CCc2onc(Nc3cccc(C(F)(F)F)c3)c2C1.
What is the InChIKey of 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is MHUMFYUDCBCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-24-9-14(23)22-6-5-13-12(8-22)15(21-25-13)20-11-4-2-3-10(7-11)16(17,18)19/h2-4,7H,5-6,8-9H2,1H3,(H,20,21).
What are the key properties of 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone?
2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 355.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-[3-(trifluoromethyl)anilino]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 92610851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).