N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide

C25H15Cl4F4N3O3 — CID 140859853

About N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide

N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide (PubChem CID 140859853) has the molecular formula C25H15Cl4F4N3O3 and a molecular weight of 623.22 g/mol. Its IUPAC name is N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide.

Molecular Properties

• Compound Name: N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide
• PubChem CID: 140859853
• Molecular Formula: C25H15Cl4F4N3O3
• Molecular Weight: 623.22 g/mol
• Exact Mass: 620.98
• IUPAC Name: N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide
• SMILES: CC(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)cc(F)c2F)c1F
• InChI: InChI=1S/C25H15Cl4F4N3O3/c1-9(37)34-22-15(30)2-3-17(21(22)33)36-23(38)14-7-13(8-16(31)20(14)32)35-24(39)19-18(25(19,28)29)10-4-11(26)6-12(27)5-10/h2-8,18-19H,1H3,(H,34,37)(H,35,39)(H,36,38)/t18-,19+/m0/s1
• InChIKey: IESDXBIPPFTTBU-RBUKOAKNSA-N
• XLogP: 7.29
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.22
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
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 N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide?

The IUPAC name of N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide (CID 140859853) is N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide.

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

The canonical SMILES for N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide is CC(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)cc(F)c2F)c1F.

What is the InChIKey of N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide?

The InChIKey is IESDXBIPPFTTBU-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H15Cl4F4N3O3/c1-9(37)34-22-15(30)2-3-17(21(22)33)36-23(38)14-7-13(8-16(31)20(14)32)35-24(39)19-18(25(19,28)29)10-4-11(26)6-12(27)5-10/h2-8,18-19H,1H3,(H,34,37)(H,35,39)(H,36,38)/t18-,19+/m0/s1.

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

N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide has a molecular weight of 623.22 g/mol, XLogP of 7.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamido-2,4-difluorophenyl)-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2,3-difluorobenzamide is sourced from PubChem (CID 140859853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).