5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide

C18H17ClF2N2O3 — CID 166667403

IUPAC5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1O)[C@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17ClF2N2O3/c1-9(17(25)23-12-4-5-14(20)15(21)8-12)10(2)22-18(26)13-7-11(19)3-6-16(13)24/h3-10,24H,1-2H3,(H,22,26)(H,23,25)/t9-,10-/m0/s1
InChIKeyNLUYGQKCIBWLFQ-UWVGGRQHSA-N
MW382.79 g/mol
LogP3.72
Rot. Bonds5

About 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide

5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide (PubChem CID 166667403) has the molecular formula C18H17ClF2N2O3 and a molecular weight of 382.79 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
PubChem CID166667403
Molecular FormulaC18H17ClF2N2O3
Molecular Weight382.79 g/mol
Exact Mass382.09
IUPAC Name5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1O)[C@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17ClF2N2O3/c1-9(17(25)23-12-4-5-14(20)15(21)8-12)10(2)22-18(26)13-7-11(19)3-6-16(13)24/h3-10,24H,1-2H3,(H,22,26)(H,23,25)/t9-,10-/m0/s1
InChIKeyNLUYGQKCIBWLFQ-UWVGGRQHSA-N
XLogP3.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
CID 166667401
5-chloro-N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-hydroxybenzamide
CID 46180343
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
5-chloro-2-hydroxy-N-[(2S)-1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 46862079
5-chloro-2-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 62812024
5-chloro-N-(1-chloropropan-2-yl)-2-hydroxybenzamide
CID 114299358
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169
5-chloro-N-(3-fluoro-4-pyridin-4-ylphenyl)-2-hydroxybenzamide
CID 59204906
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371
5-chloro-N-(1-cyclopropylethyl)-2-hydroxybenzamide
CID 43401499
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide?
The IUPAC name of 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide (CID 166667403) is 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide is C[C@H](NC(=O)c1cc(Cl)ccc1O)[C@H](C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide?
The InChIKey is NLUYGQKCIBWLFQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H17ClF2N2O3/c1-9(17(25)23-12-4-5-14(20)15(21)8-12)10(2)22-18(26)13-7-11(19)3-6-16(13)24/h3-10,24H,1-2H3,(H,22,26)(H,23,25)/t9-,10-/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide?
5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide has a molecular weight of 382.79 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3S)-4-(3,4-difluoroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 166667403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).