2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C23H13Cl5N4O2 — CID 122618723

About 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122618723) has the molecular formula C23H13Cl5N4O2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122618723
• Molecular Formula: C23H13Cl5N4O2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 551.95
• IUPAC Name: 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: N#Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cn1
• InChI: InChI=1S/C23H13Cl5N4O2/c24-12-5-11(6-13(25)7-12)19-20(23(19,27)28)22(34)31-14-3-4-18(26)17(8-14)21(33)32-16-2-1-15(9-29)30-10-16/h1-8,10,19-20H,(H,31,34)(H,32,33)/t19-,20+/m0/s1
• InChIKey: BHJUUOWNBHJEOK-VQTJNVASSA-N
• XLogP: 6.69
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122618723) is 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is N#Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cn1.

What is the InChIKey of 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is BHJUUOWNBHJEOK-VQTJNVASSA-N. The full InChI is InChI=1S/C23H13Cl5N4O2/c24-12-5-11(6-13(25)7-12)19-20(23(19,27)28)22(34)31-14-3-4-18(26)17(8-14)21(33)32-16-2-1-15(9-29)30-10-16/h1-8,10,19-20H,(H,31,34)(H,32,33)/t19-,20+/m0/s1.

What are the key properties of 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 554.65 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(6-cyano-3-pyridinyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122618723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).