2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide

C20H16BrF2N3O — CID 22225998

IUPAC2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NCc2ccncc2)ccc(F)c1F
InChIInChI=1S/C20H16BrF2N3O/c1-12-10-14(21)2-5-17(12)26-19-15(3-4-16(22)18(19)23)20(27)25-11-13-6-8-24-9-7-13/h2-10,26H,11H2,1H3,(H,25,27)
InChIKeyFSCLSXYRUIVDGC-UHFFFAOYSA-N
MW432.27 g/mol
LogP5.10
Rot. Bonds5

About 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide

2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 22225998) has the molecular formula C20H16BrF2N3O and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide
PubChem CID22225998
Molecular FormulaC20H16BrF2N3O
Molecular Weight432.27 g/mol
Exact Mass431.04
IUPAC Name2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1cc(Br)ccc1Nc1c(C(=O)NCc2ccncc2)ccc(F)c1F
InChIInChI=1S/C20H16BrF2N3O/c1-12-10-14(21)2-5-17(12)26-19-15(3-4-16(22)18(19)23)20(27)25-11-13-6-8-24-9-7-13/h2-10,26H,11H2,1H3,(H,25,27)
InChIKeyFSCLSXYRUIVDGC-UHFFFAOYSA-N
XLogP5.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide
CID 158164611
2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-phenylethyl)benzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 157379072
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
3-(4-bromo-2-methylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 109023898
1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 47032119
5-bromo-2-fluoro-N-[(3-methyl-4-pyridinyl)methyl]benzamide
CID 114700595
5-bromo-2-iodo-N-(pyridin-4-ylmethyl)benzamide
CID 47099593
2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide
CID 160739213
4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 107233720
2-(4-chloro-2-methylanilino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109172024
4-(4-chloro-2-methylanilino)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109213313
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide (CID 22225998) is 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide is Cc1cc(Br)ccc1Nc1c(C(=O)NCc2ccncc2)ccc(F)c1F.
What is the InChIKey of 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is FSCLSXYRUIVDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O/c1-12-10-14(21)2-5-17(12)26-19-15(3-4-16(22)18(19)23)20(27)25-11-13-6-8-24-9-7-13/h2-10,26H,11H2,1H3,(H,25,27).
What are the key properties of 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide?
2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 432.27 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylanilino)-3,4-difluoro-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 22225998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).