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

C26H17Cl3F5N3O3 — CID 165144790

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

4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide (PubChem CID 165144790) has the molecular formula C26H17Cl3F5N3O3 and a molecular weight of 620.79 g/mol. Its IUPAC name is 4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide
• PubChem CID: 165144790
• Molecular Formula: C26H17Cl3F5N3O3
• Molecular Weight: 620.79 g/mol
• Exact Mass: 619.03
• IUPAC Name: 4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide
• SMILES: CC(=O)Nc1ccc(C(=O)Nc2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c(F)c1
• InChI: InChI=1S/C26H17Cl3F5N3O3/c1-11(38)35-13-3-5-15(19(31)9-13)23(39)37-20-10-14(4-6-17(20)27)36-24(40)22-21(25(22,28)29)12-2-7-18(30)16(8-12)26(32,33)34/h2-10,21-22H,1H3,(H,35,38)(H,36,40)(H,37,39)/t21-,22+/m0/s1
• InChIKey: IOVIGRUSEWXPSE-FCHUYYIVSA-N
• XLogP: 7.37
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.37
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 4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide?

The IUPAC name of 4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide (CID 165144790) is 4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide.

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

The canonical SMILES for 4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide is CC(=O)Nc1ccc(C(=O)Nc2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c(F)c1.

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

The InChIKey is IOVIGRUSEWXPSE-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H17Cl3F5N3O3/c1-11(38)35-13-3-5-15(19(31)9-13)23(39)37-20-10-14(4-6-17(20)27)36-24(40)22-21(25(22,28)29)12-2-7-18(30)16(8-12)26(32,33)34/h2-10,21-22H,1H3,(H,35,38)(H,36,40)(H,37,39)/t21-,22+/m0/s1.

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

4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide has a molecular weight of 620.79 g/mol, XLogP of 7.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 165144790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).