N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C25H16Cl5F2N3O3 — CID 140860232

About N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 140860232) has the molecular formula C25H16Cl5F2N3O3 and a molecular weight of 621.68 g/mol. Its IUPAC name is N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 140860232
• Molecular Formula: C25H16Cl5F2N3O3
• Molecular Weight: 621.68 g/mol
• Exact Mass: 618.96
• IUPAC Name: N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: CC(=O)Nc1ccc(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C25H16Cl5F2N3O3/c1-10(36)33-18-7-6-17(31)22(21(18)32)35-23(37)13-9-12(3-5-14(13)26)34-24(38)20-19(25(20,29)30)11-2-4-15(27)16(28)8-11/h2-9,19-20H,1H3,(H,33,36)(H,34,38)(H,35,37)/t19-,20+/m0/s1
• InChIKey: RGHUUVMBQSROLZ-VQTJNVASSA-N
• XLogP: 7.66
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	7.66
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-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 140860232) is N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is CC(=O)Nc1ccc(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is RGHUUVMBQSROLZ-VQTJNVASSA-N. The full InChI is InChI=1S/C25H16Cl5F2N3O3/c1-10(36)33-18-7-6-17(31)22(21(18)32)35-23(37)13-9-12(3-5-14(13)26)34-24(38)20-19(25(20,29)30)11-2-4-15(27)16(28)8-11/h2-9,19-20H,1H3,(H,33,36)(H,34,38)(H,35,37)/t19-,20+/m0/s1.

What are the key properties of N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 621.68 g/mol, XLogP of 7.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamido-2,6-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 140860232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).