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

C21H14Cl5N3O2 — CID 122615562

IUPAC2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESN#CC1(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1
InChIInChI=1S/C21H14Cl5N3O2/c22-11-5-10(6-12(23)7-11)16-17(21(16,25)26)19(31)28-13-1-2-15(24)14(8-13)18(30)29-20(9-27)3-4-20/h1-2,5-8,16-17H,3-4H2,(H,28,31)(H,29,30)
InChIKeyXFLDUTIDWVSABT-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.96
Rot. Bonds5

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

2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122615562) has the molecular formula C21H14Cl5N3O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID122615562
Molecular FormulaC21H14Cl5N3O2
Molecular Weight517.63 g/mol
Exact Mass514.95
IUPAC Name2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
SMILESN#CC1(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1
InChIInChI=1S/C21H14Cl5N3O2/c22-11-5-10(6-12(23)7-11)16-17(21(16,25)26)19(31)28-13-1-2-15(24)14(8-13)18(30)29-20(9-27)3-4-20/h1-2,5-8,16-17H,3-4H2,(H,28,31)(H,29,30)
InChIKeyXFLDUTIDWVSABT-UHFFFAOYSA-N
XLogP5.96
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.96
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

2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide
CID 122615453
2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 122615278
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylcyclopropyl)benzamide
CID 122615254
2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 122615706
2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 146795788
2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 122615610
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017
2-chloro-N-(4-chloro-3-hydroxyphenyl)-5-[[(3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 146269473
2-chloro-N-(2-cyanophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617577
2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617293
2,2-dichloro-N-[4-chloro-3-[2-[(1-cyanocyclopropanecarbonyl)-methylamino]acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 157354292
2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122615562) is 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is N#CC1(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is XFLDUTIDWVSABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl5N3O2/c22-11-5-10(6-12(23)7-11)16-17(21(16,25)26)19(31)28-13-1-2-15(24)14(8-13)18(30)29-20(9-27)3-4-20/h1-2,5-8,16-17H,3-4H2,(H,28,31)(H,29,30).
What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?
2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 517.63 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122615562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).