2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

C22H16Cl3F2N3O2 — CID 122615278

IUPAC2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
SMILESN#CC1(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(C(F)F)cc4)C3(Cl)Cl)ccc2Cl)CC1
InChIInChI=1S/C22H16Cl3F2N3O2/c23-15-6-5-13(9-14(15)19(31)30-21(10-28)7-8-21)29-20(32)17-16(22(17,24)25)11-1-3-12(4-2-11)18(26)27/h1-6,9,16-18H,7-8H2,(H,29,32)(H,30,31)/t16-,17+/m0/s1
InChIKeyOCCDVPLCYXEUST-DLBZAZTESA-N
MW498.74 g/mol
LogP5.59
Rot. Bonds6

About 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 122615278) has the molecular formula C22H16Cl3F2N3O2 and a molecular weight of 498.74 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
PubChem CID122615278
Molecular FormulaC22H16Cl3F2N3O2
Molecular Weight498.74 g/mol
Exact Mass497.03
IUPAC Name2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
SMILESN#CC1(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(C(F)F)cc4)C3(Cl)Cl)ccc2Cl)CC1
InChIInChI=1S/C22H16Cl3F2N3O2/c23-15-6-5-13(9-14(15)19(31)30-21(10-28)7-8-21)29-20(32)17-16(22(17,24)25)11-1-3-12(4-2-11)18(26)27/h1-6,9,16-18H,7-8H2,(H,29,32)(H,30,31)/t16-,17+/m0/s1
InChIKeyOCCDVPLCYXEUST-DLBZAZTESA-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-[[2,2-dichloro-3-[3-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 122615610
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-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide
CID 122615453
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
CID 122618333
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1-methylcyclopropyl)benzamide
CID 122615254
2,2-dichloro-N-[4-chloro-3-[2-(1-cyanocyclopropyl)acetyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 146795788
2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 122621627
2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide
CID 122632814
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017
2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide
CID 134417776
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 134417721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 122615278) is 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is N#CC1(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(C(F)F)cc4)C3(Cl)Cl)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?
The InChIKey is OCCDVPLCYXEUST-DLBZAZTESA-N. The full InChI is InChI=1S/C22H16Cl3F2N3O2/c23-15-6-5-13(9-14(15)19(31)30-21(10-28)7-8-21)29-20(32)17-16(22(17,24)25)11-1-3-12(4-2-11)18(26)27/h1-6,9,16-18H,7-8H2,(H,29,32)(H,30,31)/t16-,17+/m0/s1.
What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?
2-chloro-N-(1-cyanocyclopropyl)-5-[[(1R,3R)-2,2-dichloro-3-[4-(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-[[(1R,3R)-2,2-dichloro-3-[4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122615278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).