2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide

C23H13Cl4F2N3O4 — CID 122618889

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide (PubChem CID 122618889) has the molecular formula C23H13Cl4F2N3O4 and a molecular weight of 575.18 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide
• PubChem CID: 122618889
• Molecular Formula: C23H13Cl4F2N3O4
• Molecular Weight: 575.18 g/mol
• Exact Mass: 572.96
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide
• SMILES: O=C(Nc1ccc(F)cc1[N+](=O)[O-])c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C23H13Cl4F2N3O4/c24-14-4-3-12(9-13(14)21(33)31-17-6-2-11(28)8-18(17)32(35)36)30-22(34)20-19(23(20,26)27)10-1-5-16(29)15(25)7-10/h1-9,19-20H,(H,30,34)(H,31,33)/t19-,20+/m0/s1
• InChIKey: MVAASGCPJRAOSH-VQTJNVASSA-N
• XLogP: 6.96
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.18
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide (CID 122618889) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide is O=C(Nc1ccc(F)cc1[N+](=O)[O-])c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide?

The InChIKey is MVAASGCPJRAOSH-VQTJNVASSA-N. The full InChI is InChI=1S/C23H13Cl4F2N3O4/c24-14-4-3-12(9-13(14)21(33)31-17-6-2-11(28)8-18(17)32(35)36)30-22(34)20-19(23(20,26)27)10-1-5-16(29)15(25)7-10/h1-9,19-20H,(H,30,34)(H,31,33)/t19-,20+/m0/s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide has a molecular weight of 575.18 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluoro-2-nitrophenyl)benzamide is sourced from PubChem (CID 122618889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).