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

C26H22Cl3FN2O2 — CID 122618333

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide (PubChem CID 122618333) has the molecular formula C26H22Cl3FN2O2 and a molecular weight of 519.83 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
• PubChem CID: 122618333
• Molecular Formula: C26H22Cl3FN2O2
• Molecular Weight: 519.83 g/mol
• Exact Mass: 518.07
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
• SMILES: CC(C)c1ccc([C@H]2[C@H](C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4)c3)C2(Cl)Cl)cc1
• InChI: InChI=1S/C26H22Cl3FN2O2/c1-14(2)15-3-5-16(6-4-15)22-23(26(22,28)29)25(34)32-19-11-12-21(27)20(13-19)24(33)31-18-9-7-17(30)8-10-18/h3-14,22-23H,1-2H3,(H,31,33)(H,32,34)/t22-,23+/m0/s1
• InChIKey: WRIRJXITYYYCHO-XZOQPEGZSA-N
• XLogP: 7.38
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.83
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
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-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide (CID 122618333) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide is CC(C)c1ccc([C@H]2[C@H](C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4)c3)C2(Cl)Cl)cc1.

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

The InChIKey is WRIRJXITYYYCHO-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H22Cl3FN2O2/c1-14(2)15-3-5-16(6-4-15)22-23(26(22,28)29)25(34)32-19-11-12-21(27)20(13-19)24(33)31-18-9-7-17(30)8-10-18/h3-14,22-23H,1-2H3,(H,31,33)(H,32,34)/t22-,23+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide has a molecular weight of 519.83 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 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-(4-propan-2-ylphenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 122618333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).