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

C25H18Cl3F4N3O2 — CID 140860138

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

N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (PubChem CID 140860138) has the molecular formula C25H18Cl3F4N3O2 and a molecular weight of 574.79 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 140860138
• Molecular Formula: C25H18Cl3F4N3O2
• Molecular Weight: 574.79 g/mol
• Exact Mass: 573.04
• IUPAC Name: N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
• SMILES: Cc1c(N)cccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H18Cl3F4N3O2/c1-11-18(33)3-2-4-19(11)35-22(36)14-10-13(6-7-16(14)26)34-23(37)21-20(24(21,27)28)12-5-8-17(29)15(9-12)25(30,31)32/h2-10,20-21H,33H2,1H3,(H,34,37)(H,35,36)/t20-,21+/m0/s1
• InChIKey: DRWPVWTUDGWLAP-LEWJYISDSA-N
• XLogP: 7.17
• 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	574.79
LogP ≤ 5	7.17
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-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide (CID 140860138) is N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is Cc1c(N)cccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is DRWPVWTUDGWLAP-LEWJYISDSA-N. The full InChI is InChI=1S/C25H18Cl3F4N3O2/c1-11-18(33)3-2-4-19(11)35-22(36)14-10-13(6-7-16(14)26)34-23(37)21-20(24(21,27)28)12-5-8-17(29)15(9-12)25(30,31)32/h2-10,20-21H,33H2,1H3,(H,34,37)(H,35,36)/t20-,21+/m0/s1.

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

N-(3-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide has a molecular weight of 574.79 g/mol, XLogP of 7.17, 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-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 140860138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).