N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide

C23H13BrCl3F4N3O2 — CID 134417974

IUPACN-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
SMILESNc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(F)c(F)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F
InChIInChI=1S/C23H13BrCl3F4N3O2/c24-11-5-8(6-14(29)18(11)30)16-17(23(16,26)27)22(36)33-9-1-2-12(25)10(7-9)21(35)34-15-4-3-13(28)20(32)19(15)31/h1-7,16-17H,32H2,(H,33,36)(H,34,35)
InChIKeyMFIQWDKUNWXLJO-UHFFFAOYSA-N
MW625.63 g/mol
LogP7.02
Rot. Bonds5

About N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide

N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide (PubChem CID 134417974) has the molecular formula C23H13BrCl3F4N3O2 and a molecular weight of 625.63 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide.

Molecular Properties

Compound NameN-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
PubChem CID134417974
Molecular FormulaC23H13BrCl3F4N3O2
Molecular Weight625.63 g/mol
Exact Mass622.92
IUPAC NameN-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
SMILESNc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(F)c(F)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F
InChIInChI=1S/C23H13BrCl3F4N3O2/c24-11-5-8(6-14(29)18(11)30)16-17(23(16,26)27)22(36)33-9-1-2-12(25)10(7-9)21(35)34-15-4-3-13(28)20(32)19(15)31/h1-7,16-17H,32H2,(H,33,36)(H,34,35)
InChIKeyMFIQWDKUNWXLJO-UHFFFAOYSA-N
XLogP7.02
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2,4-difluorophenyl)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
CID 138652761
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 134418271
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 138653301
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 138652504
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618900
N-(3-amino-2,4-difluorophenyl)-5-[[(1R,3S)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
CID 140859579
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 140860010
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 134417721
N-(3-bromo-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 134417984
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[3-(3,5-dichlorophenyl)-2,2-difluorocyclopropanecarbonyl]amino]benzamide
CID 134417961
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
CID 134418617
2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluoro-3-methoxyphenyl)benzamide
CID 134418822

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?
The IUPAC name of N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide (CID 134417974) is N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide.
What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?
The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide is Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(F)c(F)c(Br)c4)C3(Cl)Cl)ccc2Cl)c1F.
What is the InChIKey of N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?
The InChIKey is MFIQWDKUNWXLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrCl3F4N3O2/c24-11-5-8(6-14(29)18(11)30)16-17(23(16,26)27)22(36)33-9-1-2-12(25)10(7-9)21(35)34-15-4-3-13(28)20(32)19(15)31/h1-7,16-17H,32H2,(H,33,36)(H,34,35).
What are the key properties of N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide?
N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide has a molecular weight of 625.63 g/mol, XLogP of 7.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide is sourced from PubChem (CID 134417974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).