2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide

C25H18Cl5FN2O2 — CID 122618448

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide (PubChem CID 122618448) has the molecular formula C25H18Cl5FN2O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
• PubChem CID: 122618448
• Molecular Formula: C25H18Cl5FN2O2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 571.98
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
• SMILES: Cc1cc([C@H]2[C@H](C(=O)Nc3ccc(Cl)c(C(=O)N(C)c4ccc(F)cc4)c3)C2(Cl)Cl)cc(Cl)c1Cl
• InChI: InChI=1S/C25H18Cl5FN2O2/c1-12-9-13(10-19(27)22(12)28)20-21(25(20,29)30)23(34)32-15-5-8-18(26)17(11-15)24(35)33(2)16-6-3-14(31)4-7-16/h3-11,20-21H,1-2H3,(H,32,34)/t20-,21+/m0/s1
• InChIKey: BXPJQRHBDSRRKL-LEWJYISDSA-N
• XLogP: 7.90
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide (CID 122618448) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide is Cc1cc([C@H]2[C@H](C(=O)Nc3ccc(Cl)c(C(=O)N(C)c4ccc(F)cc4)c3)C2(Cl)Cl)cc(Cl)c1Cl.

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

The InChIKey is BXPJQRHBDSRRKL-LEWJYISDSA-N. The full InChI is InChI=1S/C25H18Cl5FN2O2/c1-12-9-13(10-19(27)22(12)28)20-21(25(20,29)30)23(34)32-15-5-8-18(26)17(11-15)24(35)33(2)16-6-3-14(31)4-7-16/h3-11,20-21H,1-2H3,(H,32,34)/t20-,21+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide has a molecular weight of 574.69 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichloro-5-methylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 122618448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).