4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide

C20H18F5N3O5 — CID 156535720

IUPAC4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
SMILESCOc1c(C2CC(C)(C(F)(F)F)OC2C(=O)/N=c2\ccn(O)c(C(N)=O)c2)ccc(F)c1F
InChIInChI=1S/C20H18F5N3O5/c1-19(20(23,24)25)8-11(10-3-4-12(21)14(22)15(10)32-2)16(33-19)18(30)27-9-5-6-28(31)13(7-9)17(26)29/h3-7,11,16,31H,8H2,1-2H3,(H2,26,29)/b27-9+
InChIKeyFXTDXOSXDQMBJA-OXUBWTJQSA-N
MW475.37 g/mol
LogP2.43
Rot. Bonds4

About 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide

4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide (PubChem CID 156535720) has the molecular formula C20H18F5N3O5 and a molecular weight of 475.37 g/mol. Its IUPAC name is 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
PubChem CID156535720
Molecular FormulaC20H18F5N3O5
Molecular Weight475.37 g/mol
Exact Mass475.12
IUPAC Name4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
SMILESCOc1c(C2CC(C)(C(F)(F)F)OC2C(=O)/N=c2\ccn(O)c(C(N)=O)c2)ccc(F)c1F
InChIInChI=1S/C20H18F5N3O5/c1-19(20(23,24)25)8-11(10-3-4-12(21)14(22)15(10)32-2)16(33-19)18(30)27-9-5-6-28(31)13(7-9)17(26)29/h3-7,11,16,31H,8H2,1-2H3,(H2,26,29)/b27-9+
InChIKeyFXTDXOSXDQMBJA-OXUBWTJQSA-N
XLogP2.43
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 156545990
4-[(2S,3S,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169046952
4-[(2R,3R,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169046644
4-[(2S,3R,4R,5S)-3-(3,4-difluoro-2-hydroxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169047082
(2R,3R,4R,5S)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407745
4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide
CID 176860431
ethyl 3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 166159343
(2S,3R,4R)-N-(2-acetyl-1-hydroxy-4-pyridinylidene)-3-(2-ethoxy-3,4-difluorophenyl)-4,5,5-trimethyloxolane-2-carboxamide
CID 170407856
6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide
CID 176860149
4-[[(2S,3S,5R)-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535717
4-[[(2S,3R)-3-(3-chloro-4-fluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156545946
(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212315

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?
The IUPAC name of 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide (CID 156535720) is 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?
The canonical SMILES for 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide is COc1c(C2CC(C)(C(F)(F)F)OC2C(=O)/N=c2\ccn(O)c(C(N)=O)c2)ccc(F)c1F.
What is the InChIKey of 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?
The InChIKey is FXTDXOSXDQMBJA-OXUBWTJQSA-N. The full InChI is InChI=1S/C20H18F5N3O5/c1-19(20(23,24)25)8-11(10-3-4-12(21)14(22)15(10)32-2)16(33-19)18(30)27-9-5-6-28(31)13(7-9)17(26)29/h3-7,11,16,31H,8H2,1-2H3,(H2,26,29)/b27-9+.
What are the key properties of 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide?
4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide has a molecular weight of 475.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 156535720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).