2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide

C23H15Cl6N3O2 — CID 122621513

About 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 122621513) has the molecular formula C23H15Cl6N3O2 and a molecular weight of 578.11 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 122621513
• Molecular Formula: C23H15Cl6N3O2
• Molecular Weight: 578.11 g/mol
• Exact Mass: 574.93
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(NCc1cccnc1)c1cc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C23H15Cl6N3O2/c24-15-4-3-13(8-14(15)21(33)31-10-11-2-1-5-30-9-11)32-22(34)19-18(23(19,28)29)12-6-16(25)20(27)17(26)7-12/h1-9,18-19H,10H2,(H,31,33)(H,32,34)
• InChIKey: GZZRRGSUWMWWER-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide (CID 122621513) is 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1cc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is GZZRRGSUWMWWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl6N3O2/c24-15-4-3-13(8-14(15)21(33)31-10-11-2-1-5-30-9-11)32-22(34)19-18(23(19,28)29)12-6-16(25)20(27)17(26)7-12/h1-9,18-19H,10H2,(H,31,33)(H,32,34).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 578.11 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 122621513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).