2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C24H19Cl6N3O3 — CID 122632813

About 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122632813) has the molecular formula C24H19Cl6N3O3 and a molecular weight of 610.15 g/mol. Its IUPAC name is 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122632813
• Molecular Formula: C24H19Cl6N3O3
• Molecular Weight: 610.15 g/mol
• Exact Mass: 606.96
• IUPAC Name: 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: O=C(NC1CN(C(=O)C2CC2)C1)c1cc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H19Cl6N3O3/c25-15-4-3-12(7-14(15)21(34)32-13-8-33(9-13)23(36)10-1-2-10)31-22(35)19-18(24(19,29)30)11-5-16(26)20(28)17(27)6-11/h3-7,10,13,18-19H,1-2,8-9H2,(H,31,35)(H,32,34)
• InChIKey: WKDKEZPQCZUJHQ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.15
LogP ≤ 5	6.18
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-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122632813) is 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide is O=C(NC1CN(C(=O)C2CC2)C1)c1cc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is WKDKEZPQCZUJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl6N3O3/c25-15-4-3-12(7-14(15)21(34)32-13-8-33(9-13)23(36)10-1-2-10)31-22(35)19-18(24(19,29)30)11-5-16(26)20(28)17(27)6-11/h3-7,10,13,18-19H,1-2,8-9H2,(H,31,35)(H,32,34).

What are the key properties of 2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

2-chloro-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 610.15 g/mol, XLogP of 6.18, 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-(cyclopropanecarbonyl)azetidin-3-yl]-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122632813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).