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

C24H15Cl3F5N3O2 — CID 139571364

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

N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 139571364) has the molecular formula C24H15Cl3F5N3O2 and a molecular weight of 578.75 g/mol. Its IUPAC name is N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 139571364
• Molecular Formula: C24H15Cl3F5N3O2
• Molecular Weight: 578.75 g/mol
• Exact Mass: 577.02
• IUPAC Name: N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• SMILES: Nc1ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c(F)c1
• InChI: InChI=1S/C24H15Cl3F5N3O2/c25-15-4-3-12(9-13(15)21(36)35-18-6-2-11(33)8-17(18)29)34-22(37)20-19(23(20,26)27)10-1-5-16(28)14(7-10)24(30,31)32/h1-9,19-20H,33H2,(H,34,37)(H,35,36)/t19-,20?/m0/s1
• InChIKey: DPUOIHZVTDAFQX-XJDOXCRVSA-N
• XLogP: 7.00
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	7.00
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-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 139571364) is N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is Nc1ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c(F)c1.

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

The InChIKey is DPUOIHZVTDAFQX-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H15Cl3F5N3O2/c25-15-4-3-12(9-13(15)21(36)35-18-6-2-11(33)8-17(18)29)34-22(37)20-19(23(20,26)27)10-1-5-16(28)14(7-10)24(30,31)32/h1-9,19-20H,33H2,(H,34,37)(H,35,36)/t19-,20?/m0/s1.

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

N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide has a molecular weight of 578.75 g/mol, XLogP of 7.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 139571364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).