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

C23H14Cl5FN2O2 — CID 122617735

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

2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide (PubChem CID 122617735) has the molecular formula C23H14Cl5FN2O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
• PubChem CID: 122617735
• Molecular Formula: C23H14Cl5FN2O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 543.95
• IUPAC Name: 2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
• SMILES: O=C(Nc1ccc(F)cc1)c1cccc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)c1Cl
• InChI: InChI=1S/C23H14Cl5FN2O2/c24-12-8-11(9-13(25)10-12)18-19(23(18,27)28)22(33)31-17-3-1-2-16(20(17)26)21(32)30-15-6-4-14(29)5-7-15/h1-10,18-19H,(H,30,32)(H,31,33)/t18-,19+/m0/s1
• InChIKey: CQERGWIYAZJXBA-RBUKOAKNSA-N
• XLogP: 7.56
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	7.56
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-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide?

The IUPAC name of 2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide (CID 122617735) is 2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide.

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

The canonical SMILES for 2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1cccc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)c1Cl.

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

The InChIKey is CQERGWIYAZJXBA-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H14Cl5FN2O2/c24-12-8-11(9-13(25)10-12)18-19(23(18,27)28)22(33)31-17-3-1-2-16(20(17)26)21(32)30-15-6-4-14(29)5-7-15/h1-10,18-19H,(H,30,32)(H,31,33)/t18-,19+/m0/s1.

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

2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide has a molecular weight of 546.64 g/mol, XLogP of 7.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 122617735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).