(3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid

C18H18F2N2O3 — CID 8006852

IUPAC(3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)[C@@H](CC(=O)O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O3/c1-10-4-3-5-11(2)17(10)22-18(25)15(9-16(23)24)21-12-6-7-13(19)14(20)8-12/h3-8,15,21H,9H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyHLQJCAPYXSJCPK-OAHLLOKOSA-N
MW348.35 g/mol
LogP3.48
Rot. Bonds6

About (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid

(3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid (PubChem CID 8006852) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
PubChem CID8006852
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name(3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
SMILESCc1cccc(C)c1NC(=O)[C@@H](CC(=O)O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O3/c1-10-4-3-5-11(2)17(10)22-18(25)15(9-16(23)24)21-12-6-7-13(19)14(20)8-12/h3-8,15,21H,9H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1
InChIKeyHLQJCAPYXSJCPK-OAHLLOKOSA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-difluorophenyl)-N'-(2,6-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108968124
4-(3,4-dichloroanilino)-3-(3-fluoroanilino)-4-oxobutanoic acid
CID 18775024
2-(3,4-difluoroanilino)-N-phenylpropanamide
CID 43088769
2-anilino-N-(2,6-dimethylphenyl)-2-(2-fluorophenyl)acetamide
CID 71729422
3-(3-fluoro-4-methylanilino)-3-(4-phenylphenyl)propanoic acid
CID 170945281
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
6-(3,4-difluoroanilino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849232
2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 51203302
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9055693
N-(2,6-dimethylphenyl)-2-(pentan-3-ylamino)butanamide
CID 67216874

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid (CID 8006852) is (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid is Cc1cccc(C)c1NC(=O)[C@@H](CC(=O)O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is HLQJCAPYXSJCPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-10-4-3-5-11(2)17(10)22-18(25)15(9-16(23)24)21-12-6-7-13(19)14(20)8-12/h3-8,15,21H,9H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1.
What are the key properties of (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid?
(3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 348.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-difluoroanilino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 8006852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).