2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide

C25H15Cl5FN3O2 — CID 122618567

IUPAC2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
SMILESCN(C(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)c1ccc(F)cc1C#N
InChIInChI=1S/C25H15Cl5FN3O2/c1-34(20-5-2-16(31)8-13(20)11-32)24(36)18-10-17(3-4-19(18)28)33-23(35)22-21(25(22,29)30)12-6-14(26)9-15(27)7-12/h2-10,21-22H,1H3,(H,33,35)/t21-,22+/m1/s1
InChIKeyYBBRVDTZVNSACM-YADHBBJMSA-N
MW585.68 g/mol
LogP7.46
Rot. Bonds5

About 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide

2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide (PubChem CID 122618567) has the molecular formula C25H15Cl5FN3O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
PubChem CID122618567
Molecular FormulaC25H15Cl5FN3O2
Molecular Weight585.68 g/mol
Exact Mass582.96
IUPAC Name2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
SMILESCN(C(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)c1ccc(F)cc1C#N
InChIInChI=1S/C25H15Cl5FN3O2/c1-34(20-5-2-16(31)8-13(20)11-32)24(36)18-10-17(3-4-19(18)28)33-23(35)22-21(25(22,29)30)12-6-14(26)9-15(27)7-12/h2-10,21-22H,1H3,(H,33,35)/t21-,22+/m1/s1
InChIKeyYBBRVDTZVNSACM-YADHBBJMSA-N
XLogP7.46
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 57.46
H-Bond Donors ≤ 51
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-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-N-methylbenzamide
CID 122619008
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-methylphenyl)-N-methylbenzamide
CID 122618656
5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluoro-N-methylbenzamide
CID 122617448
2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
CID 122619409
5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluoro-N-methylbenzamide
CID 122618398
5-[[(1S,3S)-3-(3-bromo-5-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chloro-N-(4-fluorophenyl)-N-methylbenzamide
CID 122618370
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
CID 134413150
2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617926
5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-fluoro-N-methyl-N-phenylbenzamide
CID 122617932
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,5-difluorophenyl)benzamide
CID 175355875
2-chloro-N-(2-cyano-5-methylphenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618916
2-chloro-N-(2-cyanophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617577

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide?
The IUPAC name of 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide (CID 122618567) is 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide is CN(C(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl)c1ccc(F)cc1C#N.
What is the InChIKey of 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide?
The InChIKey is YBBRVDTZVNSACM-YADHBBJMSA-N. The full InChI is InChI=1S/C25H15Cl5FN3O2/c1-34(20-5-2-16(31)8-13(20)11-32)24(36)18-10-17(3-4-19(18)28)33-23(35)22-21(25(22,29)30)12-6-14(26)9-15(27)7-12/h2-10,21-22H,1H3,(H,33,35)/t21-,22+/m1/s1.
What are the key properties of 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide?
2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide has a molecular weight of 585.68 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyano-4-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide is sourced from PubChem (CID 122618567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).