N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C23H14Cl5F2N3O2 — CID 122618900

IUPACN-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESNc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
InChIInChI=1S/C23H14Cl5F2N3O2/c24-12-4-2-10(8-11(12)21(34)33-16-6-5-15(29)20(31)19(16)30)32-22(35)18-17(23(18,27)28)9-1-3-13(25)14(26)7-9/h1-8,17-18H,31H2,(H,32,35)(H,33,34)/t17-,18+/m0/s1
InChIKeyNPLBDNPPXYLQQP-ZWKOTPCHSA-N
MW579.65 g/mol
LogP7.29
Rot. Bonds5

About N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122618900) has the molecular formula C23H14Cl5F2N3O2 and a molecular weight of 579.65 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID122618900
Molecular FormulaC23H14Cl5F2N3O2
Molecular Weight579.65 g/mol
Exact Mass576.95
IUPAC NameN-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESNc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
InChIInChI=1S/C23H14Cl5F2N3O2/c24-12-4-2-10(8-11(12)21(34)33-16-6-5-15(29)20(31)19(16)30)32-22(35)18-17(23(18,27)28)9-1-3-13(25)14(26)7-9/h1-8,17-18H,31H2,(H,32,35)(H,33,34)/t17-,18+/m0/s1
InChIKeyNPLBDNPPXYLQQP-ZWKOTPCHSA-N
XLogP7.29
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 57.29
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'}

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Related Compounds

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-[[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)-5-[[(3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
CID 138652761
N-(3-amino-2,4-difluorophenyl)-5-[[3-(3-bromo-4,5-difluorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
CID 134417974
N-(5-amino-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618024
N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618387
N-(4-amino-3,5-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 134418215
N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 140860232
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 134417721
N-(5-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 138653293
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
CID 140859561

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122618900) is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.
What is the InChIKey of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is NPLBDNPPXYLQQP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H14Cl5F2N3O2/c24-12-4-2-10(8-11(12)21(34)33-16-6-5-15(29)20(31)19(16)30)32-22(35)18-17(23(18,27)28)9-1-3-13(25)14(26)7-9/h1-8,17-18H,31H2,(H,32,35)(H,33,34)/t17-,18+/m0/s1.
What are the key properties of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 579.65 g/mol, XLogP of 7.29, 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)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122618900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).