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

C22H15Cl4F2N3O2 — CID 122615706

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

2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 122615706) has the molecular formula C22H15Cl4F2N3O2 and a molecular weight of 533.19 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122615706
• Molecular Formula: C22H15Cl4F2N3O2
• Molecular Weight: 533.19 g/mol
• Exact Mass: 530.99
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• SMILES: N#CC1(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4ccc(C(F)F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1
• InChI: InChI=1S/C22H15Cl4F2N3O2/c23-14-4-2-11(8-13(14)19(32)31-21(9-29)5-6-21)30-20(33)17-16(22(17,25)26)10-1-3-12(18(27)28)15(24)7-10/h1-4,7-8,16-18H,5-6H2,(H,30,33)(H,31,32)/t16-,17+/m1/s1
• InChIKey: CUGUPOQTQMDPMK-SJORKVTESA-N
• XLogP: 6.24
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.19
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 122615706) is 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is N#CC1(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4ccc(C(F)F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1.

What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The InChIKey is CUGUPOQTQMDPMK-SJORKVTESA-N. The full InChI is InChI=1S/C22H15Cl4F2N3O2/c23-14-4-2-11(8-13(14)19(32)31-21(9-29)5-6-21)30-20(33)17-16(22(17,25)26)10-1-3-12(18(27)28)15(24)7-10/h1-4,7-8,16-18H,5-6H2,(H,30,33)(H,31,32)/t16-,17+/m1/s1.

What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

2-chloro-N-(1-cyanocyclopropyl)-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide has a molecular weight of 533.19 g/mol, XLogP of 6.24, 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-[[(1S,3S)-2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122615706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).