2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide

C24H16Cl5FN2O3 — CID 122619130

About 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide (PubChem CID 122619130) has the molecular formula C24H16Cl5FN2O3 and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
• PubChem CID: 122619130
• Molecular Formula: C24H16Cl5FN2O3
• Molecular Weight: 576.67 g/mol
• Exact Mass: 573.96
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
• SMILES: COc1c(Cl)cc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4)c3)C2(Cl)Cl)cc1Cl
• InChI: InChI=1S/C24H16Cl5FN2O3/c1-35-21-17(26)8-11(9-18(21)27)19-20(24(19,28)29)23(34)32-14-6-7-16(25)15(10-14)22(33)31-13-4-2-12(30)3-5-13/h2-10,19-20H,1H3,(H,31,33)(H,32,34)/t19-,20+/m1/s1
• InChIKey: RCZXPUQGMBUULM-UXHICEINSA-N
• XLogP: 7.57
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
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-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide?

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide (CID 122619130) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide is COc1c(Cl)cc([C@@H]2[C@@H](C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4)c3)C2(Cl)Cl)cc1Cl.

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

The InChIKey is RCZXPUQGMBUULM-UXHICEINSA-N. The full InChI is InChI=1S/C24H16Cl5FN2O3/c1-35-21-17(26)8-11(9-18(21)27)19-20(24(19,28)29)23(34)32-14-6-7-16(25)15(10-14)22(33)31-13-4-2-12(30)3-5-13/h2-10,19-20H,1H3,(H,31,33)(H,32,34)/t19-,20+/m1/s1.

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide has a molecular weight of 576.67 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichloro-4-methoxyphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 122619130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).