N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C20H22F2N2O4 — CID 34169078

IUPACN-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(F)cc(F)c2)C(C)C)c1
InChIInChI=1S/C20H22F2N2O4/c1-11(2)18(20(26)23-15-8-13(21)7-14(22)9-15)24-19(25)12-5-16(27-3)10-17(6-12)28-4/h5-11,18H,1-4H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyWLZGVFSOFKWPEN-SFHVURJKSA-N
MW392.40 g/mol
LogP3.38
Rot. Bonds7

About N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 34169078) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID34169078
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC NameN-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(F)cc(F)c2)C(C)C)c1
InChIInChI=1S/C20H22F2N2O4/c1-11(2)18(20(26)23-15-8-13(21)7-14(22)9-15)24-19(25)12-5-16(27-3)10-17(6-12)28-4/h5-11,18H,1-4H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyWLZGVFSOFKWPEN-SFHVURJKSA-N
XLogP3.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylate
CID 55930261
N-[1-[(6-amino-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119516055
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 43009203
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230
3,5-dimethoxy-N-[3-methyl-1-[4-(2-methylbutan-2-ylcarbamoyl)anilino]-1-oxobutan-2-yl]benzamide
CID 55891573
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2126173
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2124977
4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 31574700

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 34169078) is N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(F)cc(F)c2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is WLZGVFSOFKWPEN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-11(2)18(20(26)23-15-8-13(21)7-14(22)9-15)24-19(25)12-5-16(27-3)10-17(6-12)28-4/h5-11,18H,1-4H3,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 392.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 34169078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).