N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide

C19H13Cl3F3N3O3 — CID 134418951

IUPACN-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide
SMILESCC(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3CC3(Cl)Cl)cc(F)c2Cl)c1F
InChIInChI=1S/C19H13Cl3F3N3O3/c1-7(29)26-16-11(23)2-3-13(15(16)25)28-17(30)9-4-8(5-12(24)14(9)20)27-18(31)10-6-19(10,21)22/h2-5,10H,6H2,1H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyKKGKOUSIXUBGEQ-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.10
Rot. Bonds5

About N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide

N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide (PubChem CID 134418951) has the molecular formula C19H13Cl3F3N3O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide
PubChem CID134418951
Molecular FormulaC19H13Cl3F3N3O3
Molecular Weight494.68 g/mol
Exact Mass493.00
IUPAC NameN-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide
SMILESCC(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3CC3(Cl)Cl)cc(F)c2Cl)c1F
InChIInChI=1S/C19H13Cl3F3N3O3/c1-7(29)26-16-11(23)2-3-13(15(16)25)28-17(30)9-4-8(5-12(24)14(9)20)27-18(31)10-6-19(10,21)22/h2-5,10H,6H2,1H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyKKGKOUSIXUBGEQ-UHFFFAOYSA-N
XLogP5.10
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide
CID 134418777
tert-butyl N-[3-[[2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-methylbenzoyl]amino]-2,4-difluorophenyl]carbamate
CID 166988742
2-chloro-N-[3-(2-chloropropanoylamino)-2,4-difluorophenyl]-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
CID 166988628
N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
CID 134418265
N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide
CID 140859853
N-(5-acetamido-2,3,4-trifluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
CID 134417873
2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide
CID 134418487
2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-(2,4-difluoro-3-iodophenyl)benzamide
CID 166988687
2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-3-[(4,4,4-trifluoro-2-methylbutanoyl)amino]phenyl]benzamide
CID 138703133
N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
CID 138703166
2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
CID 134418311
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-3-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-fluorobenzamide
CID 140859433

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide?
The IUPAC name of N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide (CID 134418951) is N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide.
What is the SMILES notation for N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide?
The canonical SMILES for N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide is CC(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3CC3(Cl)Cl)cc(F)c2Cl)c1F.
What is the InChIKey of N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide?
The InChIKey is KKGKOUSIXUBGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3N3O3/c1-7(29)26-16-11(23)2-3-13(15(16)25)28-17(30)9-4-8(5-12(24)14(9)20)27-18(31)10-6-19(10,21)22/h2-5,10H,6H2,1H3,(H,26,29)(H,27,31)(H,28,30).
What are the key properties of N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide?
N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide has a molecular weight of 494.68 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2,4-difluorophenyl)-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]-3-fluorobenzamide is sourced from PubChem (CID 134418951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).