2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C24H13Cl5FN3O2 — CID 122618979

About 2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122618979) has the molecular formula C24H13Cl5FN3O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122618979
• Molecular Formula: C24H13Cl5FN3O2
• Molecular Weight: 571.65 g/mol
• Exact Mass: 568.94
• IUPAC Name: 2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: N#Cc1c(F)cccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H13Cl5FN3O2/c25-12-6-11(7-13(26)8-12)20-21(24(20,28)29)23(35)32-14-4-5-17(27)15(9-14)22(34)33-19-3-1-2-18(30)16(19)10-31/h1-9,20-21H,(H,32,35)(H,33,34)/t20-,21+/m1/s1
• InChIKey: NTMZQYBVSXCBFH-RTWAWAEBSA-N
• XLogP: 7.44
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	7.44
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-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122618979) is 2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for 2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is N#Cc1c(F)cccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is NTMZQYBVSXCBFH-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H13Cl5FN3O2/c25-12-6-11(7-13(26)8-12)20-21(24(20,28)29)23(35)32-14-4-5-17(27)15(9-14)22(34)33-19-3-1-2-18(30)16(19)10-31/h1-9,20-21H,(H,32,35)(H,33,34)/t20-,21+/m1/s1.

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

2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 571.65 g/mol, XLogP of 7.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-cyano-3-fluorophenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122618979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).