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

C21H16Cl3N3O2 — CID 122615453

IUPAC2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide
SMILESN#CC1(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)C3(Cl)Cl)ccc2Cl)CC1
InChIInChI=1S/C21H16Cl3N3O2/c22-15-7-6-13(10-14(15)18(28)27-20(11-25)8-9-20)26-19(29)17-16(21(17,23)24)12-4-2-1-3-5-12/h1-7,10,16-17H,8-9H2,(H,26,29)(H,27,28)/t16-,17+/m1/s1
InChIKeyGNBQWQPSHMGPFV-SJORKVTESA-N
MW448.74 g/mol
LogP4.65
Rot. Bonds5

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

2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide (PubChem CID 122615453) has the molecular formula C21H16Cl3N3O2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide
PubChem CID122615453
Molecular FormulaC21H16Cl3N3O2
Molecular Weight448.74 g/mol
Exact Mass447.03
IUPAC Name2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide
SMILESN#CC1(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)C3(Cl)Cl)ccc2Cl)CC1
InChIInChI=1S/C21H16Cl3N3O2/c22-15-7-6-13(10-14(15)18(28)27-20(11-25)8-9-20)26-19(29)17-16(21(17,23)24)12-4-2-1-3-5-12/h1-7,10,16-17H,8-9H2,(H,26,29)(H,27,28)/t16-,17+/m1/s1
InChIKeyGNBQWQPSHMGPFV-SJORKVTESA-N
XLogP4.65
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.74
LogP ≤ 54.65
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-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122615562
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-[[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-5-[(2,2-dichloro-3-phenylcyclopropanecarbonyl)amino]-N-(4-fluorophenyl)benzamide
CID 122630258
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-N-(2-cyanophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122617577
2,2-dichloro-N-[4-chloro-3-[(phenylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418882
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-phenoxybenzamide
CID 122621267
2,2-dichloro-N-[4-chloro-3-[(2-cyanoanilino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 134418025
2-chloro-N-(4-chlorophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122619017

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide (CID 122615453) is 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide is N#CC1(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)C3(Cl)Cl)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide?
The InChIKey is GNBQWQPSHMGPFV-SJORKVTESA-N. The full InChI is InChI=1S/C21H16Cl3N3O2/c22-15-7-6-13(10-14(15)18(28)27-20(11-25)8-9-20)26-19(29)17-16(21(17,23)24)12-4-2-1-3-5-12/h1-7,10,16-17H,8-9H2,(H,26,29)(H,27,28)/t16-,17+/m1/s1.
What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide?
2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide has a molecular weight of 448.74 g/mol, XLogP of 4.65, 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-[[(1S,3S)-2,2-dichloro-3-phenylcyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122615453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).