N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

C24H13Cl4F6N3O2 — CID 140860010

About N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 140860010) has the molecular formula C24H13Cl4F6N3O2 and a molecular weight of 631.19 g/mol. Its IUPAC name is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 140860010
• Molecular Formula: C24H13Cl4F6N3O2
• Molecular Weight: 631.19 g/mol
• Exact Mass: 628.97
• IUPAC Name: N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• SMILES: Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@@H](c4cc(F)c(Cl)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C24H13Cl4F6N3O2/c25-12-2-1-9(7-10(12)21(38)37-15-4-3-13(29)20(35)19(15)31)36-22(39)17-16(23(17,27)28)8-5-11(24(32,33)34)18(26)14(30)6-8/h1-7,16-17H,35H2,(H,36,39)(H,37,38)/t16-,17-/m1/s1
• InChIKey: AUJSODMQOZIVTK-IAGOWNOFSA-N
• XLogP: 7.79
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.19
LogP ≤ 5	7.79
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-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 140860010) is N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@@H](c4cc(F)c(Cl)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The InChIKey is AUJSODMQOZIVTK-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H13Cl4F6N3O2/c25-12-2-1-9(7-10(12)21(38)37-15-4-3-13(29)20(35)19(15)31)36-22(39)17-16(23(17,27)28)8-5-11(24(32,33)34)18(26)14(30)6-8/h1-7,16-17H,35H2,(H,36,39)(H,37,38)/t16-,17-/m1/s1.

What are the key properties of N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide has a molecular weight of 631.19 g/mol, XLogP of 7.79, 5 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-[[(1R,3S)-2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 140860010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).