4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide

C23H22F5N3O5 — CID 170972721

IUPAC4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc(C(N)=O)c(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C23H22F5N3O5/c1-9-15(12-6-7-14(24)16(25)17(12)35-3)18(36-22(9,2)23(26,27)28)21(34)31-10-4-5-11(19(29)32)13(8-10)20(30)33/h4-9,15,18H,1-3H3,(H2,29,32)(H2,30,33)(H,31,34)/t9-,15-,18+,22+/m0/s1
InChIKeyFCCGKBXMAUYIPG-YSDFLYMLSA-N
MW515.44 g/mol
LogP3.25
Rot. Bonds6

About 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide

4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide (PubChem CID 170972721) has the molecular formula C23H22F5N3O5 and a molecular weight of 515.44 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide
PubChem CID170972721
Molecular FormulaC23H22F5N3O5
Molecular Weight515.44 g/mol
Exact Mass515.15
IUPAC Name4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc(C(N)=O)c(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C23H22F5N3O5/c1-9-15(12-6-7-14(24)16(25)17(12)35-3)18(36-22(9,2)23(26,27)28)21(34)31-10-4-5-11(19(29)32)13(8-10)20(30)33/h4-9,15,18H,1-3H3,(H2,29,32)(H2,30,33)(H,31,34)/t9-,15-,18+,22+/m0/s1
InChIKeyFCCGKBXMAUYIPG-YSDFLYMLSA-N
XLogP3.25
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide with MolForge

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Related Compounds

4-(5-Fluoro-2-methoxy-phenyl)-2-hydroxy-4-methyl-2-trifluoromethyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 18551266
2-(2,6-dimethylphenoxy)-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)acetamide
CID 2934880
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 2108782
2-(4-butan-2-ylphenoxy)-N-(1,3-dioxoisoindol-5-yl)acetamide
CID 2949508
N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-(2-methylphenoxy)acetamide
CID 4166235
rel-(2S,3R,4R,5S)-N-(3-
CID 156463148
rel-(2R,3S,4S,5R)-N-(3-carbamoyl-4-fluoro-phenyl)-3-[2-(difluoromethoxy)-3,4-difluoro-phenyl]-4,5-dimethyl-5-(trifluoromethyl)tetrahydrofuran-2-carboxamide
CID 156463149
rel-(2S,3R,5S)-N-(3-carbamoyl-4-fluoro-phenyl)-3-(3,4-difluoro-2-methoxy-phenyl)-5-methyl-5-(trifluoromethyl)tetrahydrofuran-2-carboxamide
CID 156463200
rel-(2R,3S,5R)-N-(3-carbamoyl-4-fluoro-phenyl)-3-(3,4-difluoro-2-methoxy-phenyl)-5-methyl-5-(trifluoromethyl)tetrahydrofuran-2-carboxamide
CID 156463201
rel-(2R,3S,4S,5R)-N-(3-carbamoyl-4-fluoro-phenyl)-3-[2-(difluoromethoxy)-4-fluoro-phenyl]-4,5-dimethyl-5-(trifluoromethyl)tetrahydrofuran-2-carboxamide
CID 156463211
rel-(2R,3S,4S,5R)-N-(3-carbamoylpheny1)-3-[2-(difluoromethoxy)-3,4-difluoro-phenyl]-4,5-dimethyl-5-(trifluoromethyl)tetrahydrofuran-2-carboxamide
CID 156463559
rel-(2S,3R,4R,5S)-N-(3-carbamoylpheny1)-3-[2-(difluoromethoxy)-3,4-difluoro-phenyl]-4,5-dimethyl-5-(trifluoromethyl)tetrahydrofuran-2-carboxamide
CID 156463564

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide (CID 170972721) is 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccc(C(N)=O)c(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide?
The InChIKey is FCCGKBXMAUYIPG-YSDFLYMLSA-N. The full InChI is InChI=1S/C23H22F5N3O5/c1-9-15(12-6-7-14(24)16(25)17(12)35-3)18(36-22(9,2)23(26,27)28)21(34)31-10-4-5-11(19(29)32)13(8-10)20(30)33/h4-9,15,18H,1-3H3,(H2,29,32)(H2,30,33)(H,31,34)/t9-,15-,18+,22+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide?
4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide has a molecular weight of 515.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide is sourced from PubChem (CID 170972721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).