N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

C24H15Cl4F4N3O2 — CID 134417721

About N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 134417721) has the molecular formula C24H15Cl4F4N3O2 and a molecular weight of 595.21 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 134417721
• Molecular Formula: C24H15Cl4F4N3O2
• Molecular Weight: 595.21 g/mol
• Exact Mass: 592.99
• IUPAC Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• SMILES: Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(C(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C24H15Cl4F4N3O2/c25-11-6-9(5-10(7-11)21(31)32)17-18(24(17,27)28)23(37)34-12-1-2-14(26)13(8-12)22(36)35-16-4-3-15(29)20(33)19(16)30/h1-8,17-18,21H,33H2,(H,34,37)(H,35,36)
• InChIKey: CTQUMGQJXFPVHX-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.21
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 134417721) is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(C(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The InChIKey is CTQUMGQJXFPVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl4F4N3O2/c25-11-6-9(5-10(7-11)21(31)32)17-18(24(17,27)28)23(37)34-12-1-2-14(26)13(8-12)22(36)35-16-4-3-15(29)20(33)19(16)30/h1-8,17-18,21H,33H2,(H,34,37)(H,35,36).

What are the key properties of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide has a molecular weight of 595.21 g/mol, XLogP of 7.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-[3-chloro-5-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 134417721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).