2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide

C21H22Cl2F2N2O2 — CID 55558112

IUPAC2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H22Cl2F2N2O2/c1-12(2)8-19(26-20(28)15-6-5-14(22)10-16(15)23)21(29)27(3)11-13-4-7-17(24)18(25)9-13/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,26,28)
InChIKeyFXBQOORMOZPDRL-UHFFFAOYSA-N
MW443.32 g/mol
LogP5.07
Rot. Bonds7

About 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide

2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 55558112) has the molecular formula C21H22Cl2F2N2O2 and a molecular weight of 443.32 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID55558112
Molecular FormulaC21H22Cl2F2N2O2
Molecular Weight443.32 g/mol
Exact Mass442.10
IUPAC Name2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H22Cl2F2N2O2/c1-12(2)8-19(26-20(28)15-6-5-14(22)10-16(15)23)21(29)27(3)11-13-4-7-17(24)18(25)9-13/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,26,28)
InChIKeyFXBQOORMOZPDRL-UHFFFAOYSA-N
XLogP5.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dichloro-N-[4-methyl-1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-oxopentan-2-yl]benzamide
CID 55364382
2,4-dichloro-N-[1-[(4-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 42987197
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
2,4-dichloro-N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 55328495
2,4-dichloro-N-[4-methyl-1-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-1-oxopentan-2-yl]benzamide
CID 55330567
2-amino-N-[(3,4-difluorophenyl)methyl]-N,4-dimethylpentanamide
CID 54869994
2,4-dichloro-N-[1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 78783255
2-bromo-4-chloro-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 103763940
2,4-dichloro-N-[(2S)-1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52510980
2,4-dichloro-N-[(2S)-1-(3-hydroxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 98001708
2,4-dichloro-N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 52990853
2,4-dichloro-N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 18205011

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 55558112) is 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is FXBQOORMOZPDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F2N2O2/c1-12(2)8-19(26-20(28)15-6-5-14(22)10-16(15)23)21(29)27(3)11-13-4-7-17(24)18(25)9-13/h4-7,9-10,12,19H,8,11H2,1-3H3,(H,26,28).
What are the key properties of 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 443.32 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[(3,4-difluorophenyl)methyl-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 55558112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).