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

C27H19Cl3F5N3O3 — CID 165144868

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

4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide (PubChem CID 165144868) has the molecular formula C27H19Cl3F5N3O3 and a molecular weight of 634.82 g/mol. Its IUPAC name is 4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide
• PubChem CID: 165144868
• Molecular Formula: C27H19Cl3F5N3O3
• Molecular Weight: 634.82 g/mol
• Exact Mass: 633.04
• IUPAC Name: 4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide
• SMILES: CC(=O)Nc1ccc(C(=O)Nc2cc(NC(=O)C3C(c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c(C)c1F
• InChI: InChI=1S/C27H19Cl3F5N3O3/c1-11-15(5-8-19(23(11)32)36-12(2)39)24(40)38-20-10-14(4-6-17(20)28)37-25(41)22-21(26(22,29)30)13-3-7-18(31)16(9-13)27(33,34)35/h3-10,21-22H,1-2H3,(H,36,39)(H,37,41)(H,38,40)
• InChIKey: KVUSQFLAQFYKMV-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	7.68
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-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide?

The IUPAC name of 4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide (CID 165144868) is 4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide.

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

The canonical SMILES for 4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide is CC(=O)Nc1ccc(C(=O)Nc2cc(NC(=O)C3C(c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c(C)c1F.

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

The InChIKey is KVUSQFLAQFYKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3F5N3O3/c1-11-15(5-8-19(23(11)32)36-12(2)39)24(40)38-20-10-14(4-6-17(20)28)37-25(41)22-21(26(22,29)30)13-3-7-18(31)16(9-13)27(33,34)35/h3-10,21-22H,1-2H3,(H,36,39)(H,37,41)(H,38,40).

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

4-acetamido-N-[2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide has a molecular weight of 634.82 g/mol, XLogP of 7.68, 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-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]phenyl]-3-fluoro-2-methylbenzamide is sourced from PubChem (CID 165144868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).