2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide

C26H20Cl5N3O2 — CID 122618794

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide (PubChem CID 122618794) has the molecular formula C26H20Cl5N3O2 and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
• PubChem CID: 122618794
• Molecular Formula: C26H20Cl5N3O2
• Molecular Weight: 583.73 g/mol
• Exact Mass: 581.00
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
• SMILES: O=C(Nc1ccc2c(c1)CCCN2)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C26H20Cl5N3O2/c27-15-8-14(9-16(28)11-15)22-23(26(22,30)31)25(36)34-18-3-5-20(29)19(12-18)24(35)33-17-4-6-21-13(10-17)2-1-7-32-21/h3-6,8-12,22-23,32H,1-2,7H2,(H,33,35)(H,34,36)
• InChIKey: PLIITTBRWUCARW-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
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-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide (CID 122618794) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide is O=C(Nc1ccc2c(c1)CCCN2)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide?

The InChIKey is PLIITTBRWUCARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl5N3O2/c27-15-8-14(9-16(28)11-15)22-23(26(22,30)31)25(36)34-18-3-5-20(29)19(12-18)24(35)33-17-4-6-21-13(10-17)2-1-7-32-21/h3-6,8-12,22-23,32H,1-2,7H2,(H,33,35)(H,34,36).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide has a molecular weight of 583.73 g/mol, XLogP of 7.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide is sourced from PubChem (CID 122618794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).