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2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C25H15Cl5FN3O2 — CID 122617926

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1cc(F)c(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C#N)c1
InChIInChI=1S/C25H15Cl5FN3O2/c1-11-4-13(10-32)22(19(31)5-11)34-23(35)17-9-16(2-3-18(17)28)33-24(36)21-20(25(21,29)30)12-6-14(26)8-15(27)7-12/h2-9,20-21H,1H3,(H,33,36)(H,34,35)/t20-,21+/m1/s1
InChIKeyDPHRQQSCWZTJDT-RTWAWAEBSA-N
MW585.68 g/mol
LogP7.74
Rot. Bonds5

About 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122617926) has the molecular formula C25H15Cl5FN3O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID122617926
Molecular FormulaC25H15Cl5FN3O2
Molecular Weight585.68 g/mol
Exact Mass582.96
IUPAC Name2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1cc(F)c(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C#N)c1
InChIInChI=1S/C25H15Cl5FN3O2/c1-11-4-13(10-32)22(19(31)5-11)34-23(35)17-9-16(2-3-18(17)28)33-24(36)21-20(25(21,29)30)12-6-14(26)8-15(27)7-12/h2-9,20-21H,1H3,(H,33,36)(H,34,35)/t20-,21+/m1/s1
InChIKeyDPHRQQSCWZTJDT-RTWAWAEBSA-N
XLogP7.74
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122617926) is 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Cc1cc(F)c(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is DPHRQQSCWZTJDT-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H15Cl5FN3O2/c1-11-4-13(10-32)22(19(31)5-11)34-23(35)17-9-16(2-3-18(17)28)33-24(36)21-20(25(21,29)30)12-6-14(26)8-15(27)7-12/h2-9,20-21H,1H3,(H,33,36)(H,34,35)/t20-,21+/m1/s1.
What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 585.68 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122617926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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