methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate

C18H19FN2O3 — CID 75421382

IUPACmethyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate
SMILESCOC(=O)c1c(C)ccc(F)c1NC(=O)CCCc1ccccn1
InChIInChI=1S/C18H19FN2O3/c1-12-9-10-14(19)17(16(12)18(23)24-2)21-15(22)8-5-7-13-6-3-4-11-20-13/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,21,22)
InChIKeyOJMPZWRZWZPWHT-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.28
Rot. Bonds6

About methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate

methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate (PubChem CID 75421382) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate
PubChem CID75421382
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Namemethyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate
SMILESCOC(=O)c1c(C)ccc(F)c1NC(=O)CCCc1ccccn1
InChIInChI=1S/C18H19FN2O3/c1-12-9-10-14(19)17(16(12)18(23)24-2)21-15(22)8-5-7-13-6-3-4-11-20-13/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,21,22)
InChIKeyOJMPZWRZWZPWHT-UHFFFAOYSA-N
XLogP3.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-difluorophenyl)-3-pyridin-2-ylpropanamide
CID 110389270
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
3-pyridin-2-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 47468107
N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-pyridin-2-ylbutanamide
CID 71856417
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-4-pyridin-2-ylbutanamide
CID 95906524
N-[2-(2-chloro-6-fluorophenyl)ethyl]-4-pyridin-2-ylbutanamide
CID 71851042
methyl 2-hydroxy-6-(2-pyridin-2-ylethyl)benzoate
CID 46735346
N-(3-amino-4-fluorophenyl)-3-pyridin-2-ylpropanamide
CID 81466595
N-(3-bromo-4-methylphenyl)-3-pyridin-2-ylpropanamide
CID 110389230
2-fluoro-6-(3-pyridin-2-ylpropanoylamino)benzoic acid
CID 114289600
4-pyridin-2-yl-N-(3-pyrimidin-2-yloxyphenyl)butanamide
CID 75371190
2-[(Z)-5-methoxyhex-4-enyl]pyridine
CID 14312400

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate?
The IUPAC name of methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate (CID 75421382) is methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate.
What is the SMILES notation for methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate?
The canonical SMILES for methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate is COC(=O)c1c(C)ccc(F)c1NC(=O)CCCc1ccccn1.
What is the InChIKey of methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate?
The InChIKey is OJMPZWRZWZPWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12-9-10-14(19)17(16(12)18(23)24-2)21-15(22)8-5-7-13-6-3-4-11-20-13/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate?
methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate has a molecular weight of 330.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-methyl-2-(4-pyridin-2-ylbutanoylamino)benzoate is sourced from PubChem (CID 75421382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).