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

C22H16Cl3F2N3O2 — CID 122615610

IUPAC2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
SMILESN#CC1(NC(=O)c2cc(NC(=O)C3C(c4cccc(C(F)F)c4)C3(Cl)Cl)ccc2Cl)CC1
InChIInChI=1S/C22H16Cl3F2N3O2/c23-15-5-4-13(9-14(15)19(31)30-21(10-28)6-7-21)29-20(32)17-16(22(17,24)25)11-2-1-3-12(8-11)18(26)27/h1-5,8-9,16-18H,6-7H2,(H,29,32)(H,30,31)
InChIKeyIQCKJEPLGWBBSQ-UHFFFAOYSA-N
MW498.74 g/mol
LogP5.59
Rot. Bonds6

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

2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 122615610) has the molecular formula C22H16Cl3F2N3O2 and a molecular weight of 498.74 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
PubChem CID122615610
Molecular FormulaC22H16Cl3F2N3O2
Molecular Weight498.74 g/mol
Exact Mass497.03
IUPAC Name2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
SMILESN#CC1(NC(=O)c2cc(NC(=O)C3C(c4cccc(C(F)F)c4)C3(Cl)Cl)ccc2Cl)CC1
InChIInChI=1S/C22H16Cl3F2N3O2/c23-15-5-4-13(9-14(15)19(31)30-21(10-28)6-7-21)29-20(32)17-16(22(17,24)25)11-2-1-3-12(8-11)18(26)27/h1-5,8-9,16-18H,6-7H2,(H,29,32)(H,30,31)
InChIKeyIQCKJEPLGWBBSQ-UHFFFAOYSA-N
XLogP5.59
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 55.59
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-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 122615278
2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide
CID 122615453
2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 122615706
2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122615562
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylcyclopropyl)benzamide
CID 122615254
2-chloro-5-[(2,2-dichloro-3-phenylcyclopropanecarbonyl)amino]-N-(4-fluorophenyl)benzamide
CID 122630258
2-chloro-5-[[2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122617362
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122619381
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3-fluorophenyl)benzamide
CID 122618432
2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 122621627
2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 146795788
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122618333

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 122615610) is 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is N#CC1(NC(=O)c2cc(NC(=O)C3C(c4cccc(C(F)F)c4)C3(Cl)Cl)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?
The InChIKey is IQCKJEPLGWBBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F2N3O2/c23-15-5-4-13(9-14(15)19(31)30-21(10-28)6-7-21)29-20(32)17-16(22(17,24)25)11-2-1-3-12(8-11)18(26)27/h1-5,8-9,16-18H,6-7H2,(H,29,32)(H,30,31).
What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?
2-chloro-N-(1-cyanocyclopropyl)-5-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide has a molecular weight of 498.74 g/mol, XLogP of 5.59, 6 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-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122615610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).