3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide

C25H23ClF2N2O3 — CID 58677675

IUPAC3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
SMILESCCC(CO)NC(=O)c1ccc(C)c(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)c1
InChIInChI=1S/C25H23ClF2N2O3/c1-3-17(13-31)30-25(33)15-5-4-14(2)20(10-15)24(32)19-8-7-18(12-21(19)26)29-23-9-6-16(27)11-22(23)28/h4-12,17,29,31H,3,13H2,1-2H3,(H,30,33)
InChIKeyKOPSDWMYDJDINE-UHFFFAOYSA-N
MW472.92 g/mol
LogP5.40
Rot. Bonds8

About 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide

3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide (PubChem CID 58677675) has the molecular formula C25H23ClF2N2O3 and a molecular weight of 472.92 g/mol. Its IUPAC name is 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
PubChem CID58677675
Molecular FormulaC25H23ClF2N2O3
Molecular Weight472.92 g/mol
Exact Mass472.14
IUPAC Name3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
SMILESCCC(CO)NC(=O)c1ccc(C)c(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)c1
InChIInChI=1S/C25H23ClF2N2O3/c1-3-17(13-31)30-25(33)15-5-4-14(2)20(10-15)24(32)19-8-7-18(12-21(19)26)29-23-9-6-16(27)11-22(23)28/h4-12,17,29,31H,3,13H2,1-2H3,(H,30,33)
InChIKeyKOPSDWMYDJDINE-UHFFFAOYSA-N
XLogP5.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352750
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
3-[4-(2,4-difluoroanilino)benzoyl]-N-(2-fluoroethyl)-4-methylbenzamide
CID 58677526
N-(2-amino-2-oxoethyl)-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxybenzamide
CID 11465633
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 58677587
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid
CID 58677585

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide?
The IUPAC name of 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide (CID 58677675) is 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide.
What is the SMILES notation for 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide?
The canonical SMILES for 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide is CCC(CO)NC(=O)c1ccc(C)c(C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide?
The InChIKey is KOPSDWMYDJDINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O3/c1-3-17(13-31)30-25(33)15-5-4-14(2)20(10-15)24(32)19-8-7-18(12-21(19)26)29-23-9-6-16(27)11-22(23)28/h4-12,17,29,31H,3,13H2,1-2H3,(H,30,33).
What are the key properties of 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide?
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide has a molecular weight of 472.92 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 58677675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).