2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide

C22H11Cl5F2IN3O2 — CID 122617301

About 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide (PubChem CID 122617301) has the molecular formula C22H11Cl5F2IN3O2 and a molecular weight of 691.51 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide
• PubChem CID: 122617301
• Molecular Formula: C22H11Cl5F2IN3O2
• Molecular Weight: 691.51 g/mol
• Exact Mass: 688.83
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide
• SMILES: O=C(Nc1ncc(F)c(I)c1F)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C22H11Cl5F2IN3O2/c23-9-3-8(4-10(24)5-9)15-16(22(15,26)27)21(35)32-11-1-2-13(25)12(6-11)20(34)33-19-17(29)18(30)14(28)7-31-19/h1-7,15-16H,(H,32,35)(H,31,33,34)/t15-,16+/m1/s1
• InChIKey: MCXLEMDIWPNLIY-CVEARBPZSA-N
• XLogP: 7.70
• TPSA: 71.09 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	691.51
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide?

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide (CID 122617301) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide.

What is the SMILES notation for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide?

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide is O=C(Nc1ncc(F)c(I)c1F)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide?

The InChIKey is MCXLEMDIWPNLIY-CVEARBPZSA-N. The full InChI is InChI=1S/C22H11Cl5F2IN3O2/c23-9-3-8(4-10(24)5-9)15-16(22(15,26)27)21(35)32-11-1-2-13(25)12(6-11)20(34)33-19-17(29)18(30)14(28)7-31-19/h1-7,15-16H,(H,32,35)(H,31,33,34)/t15-,16+/m1/s1.

What are the key properties of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide?

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide has a molecular weight of 691.51 g/mol, XLogP of 7.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(3,5-difluoro-4-iodo-2-pyridinyl)benzamide is sourced from PubChem (CID 122617301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).