4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide

C21H18ClF3N2O2 — CID 138688547

IUPAC4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)C(=O)N3CC=CCC3)c2)ccc1F
InChIInChI=1S/C21H18ClF3N2O2/c1-13-11-15(6-8-18(13)23)26-19(28)14-5-7-17(22)16(12-14)21(24,25)20(29)27-9-3-2-4-10-27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,26,28)
InChIKeyRAFJGOSCDQIRMF-UHFFFAOYSA-N
MW422.83 g/mol
LogP4.92
Rot. Bonds4

About 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide

4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 138688547) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID138688547
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)C(=O)N3CC=CCC3)c2)ccc1F
InChIInChI=1S/C21H18ClF3N2O2/c1-13-11-15(6-8-18(13)23)26-19(28)14-5-7-17(22)16(12-14)21(24,25)20(29)27-9-3-2-4-10-27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,26,28)
InChIKeyRAFJGOSCDQIRMF-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302775
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688435
3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302032
3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302369
3-[1,1-difluoro-2-[2-(methylsulfanylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 142605743
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methylbenzamide;formaldehyde
CID 144890602
N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
CID 158209856
3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302367
3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 166970271
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid
CID 159328676

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide (CID 138688547) is 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)C(=O)N3CC=CCC3)c2)ccc1F.
What is the InChIKey of 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is RAFJGOSCDQIRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c1-13-11-15(6-8-18(13)23)26-19(28)14-5-7-17(22)16(12-14)21(24,25)20(29)27-9-3-2-4-10-27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,26,28).
What are the key properties of 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide?
4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 422.83 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 138688547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).