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

C25H16Cl5N3O2 — CID 122617857

IUPAC2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1cc(C#N)ccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C25H16Cl5N3O2/c1-12-8-13(11-31)2-7-20(12)33-23(34)16-10-15(4-6-17(16)26)32-24(35)22-21(25(22,29)30)14-3-5-18(27)19(28)9-14/h2-10,21-22H,1H3,(H,32,35)(H,33,34)/t21-,22+/m0/s1
InChIKeyGJCNCTHFGOBTQR-FCHUYYIVSA-N
MW567.69 g/mol
LogP7.61
Rot. Bonds5

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

2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122617857) has the molecular formula C25H16Cl5N3O2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID122617857
Molecular FormulaC25H16Cl5N3O2
Molecular Weight567.69 g/mol
Exact Mass564.97
IUPAC Name2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1cc(C#N)ccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C25H16Cl5N3O2/c1-12-8-13(11-31)2-7-20(12)33-23(34)16-10-15(4-6-17(16)26)32-24(35)22-21(25(22,29)30)14-3-5-18(27)19(28)9-14/h2-10,21-22H,1H3,(H,32,35)(H,33,34)/t21-,22+/m0/s1
InChIKeyGJCNCTHFGOBTQR-FCHUYYIVSA-N
XLogP7.61
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-2-methylphenyl)-5-[[(1S,3S)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzamide
CID 122618458
N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617892
2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
CID 138653329
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylphenyl)benzamide
CID 175133019
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-[5-[[(1R,3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorophenyl]-4-cyano-2-methylbenzamide
CID 165144803
2-chloro-N-(5-cyano-2-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619245
tert-butyl N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate
CID 134417663
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide
CID 122618161
5-[[(1R,3R)-3-(4-bromo-3-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(2-cyano-4-fluorophenyl)benzamide
CID 122617950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122617857) is 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Cc1cc(C#N)ccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is GJCNCTHFGOBTQR-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H16Cl5N3O2/c1-12-8-13(11-31)2-7-20(12)33-23(34)16-10-15(4-6-17(16)26)32-24(35)22-21(25(22,29)30)14-3-5-18(27)19(28)9-14/h2-10,21-22H,1H3,(H,32,35)(H,33,34)/t21-,22+/m0/s1.
What are the key properties of 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 567.69 g/mol, XLogP of 7.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-cyano-2-methylphenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122617857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).