N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C25H15Cl5F3N3O3 — CID 140859665

About N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 140859665) has the molecular formula C25H15Cl5F3N3O3 and a molecular weight of 639.67 g/mol. Its IUPAC name is N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 140859665
• Molecular Formula: C25H15Cl5F3N3O3
• Molecular Weight: 639.67 g/mol
• Exact Mass: 636.95
• IUPAC Name: N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: CC(=O)Nc1c(F)cc(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C25H15Cl5F3N3O3/c1-9(37)34-21-16(31)8-17(32)22(20(21)33)36-23(38)12-7-11(3-5-13(12)26)35-24(39)19-18(25(19,29)30)10-2-4-14(27)15(28)6-10/h2-8,18-19H,1H3,(H,34,37)(H,35,39)(H,36,38)/t18-,19+/m0/s1
• InChIKey: KCGYGQDMUISBIU-RBUKOAKNSA-N
• XLogP: 7.80
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	7.80
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 N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 140859665) is N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is CC(=O)Nc1c(F)cc(F)c(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(Cl)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is KCGYGQDMUISBIU-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H15Cl5F3N3O3/c1-9(37)34-21-16(31)8-17(32)22(20(21)33)36-23(38)12-7-11(3-5-13(12)26)35-24(39)19-18(25(19,29)30)10-2-4-14(27)15(28)6-10/h2-8,18-19H,1H3,(H,34,37)(H,35,39)(H,36,38)/t18-,19+/m0/s1.

What are the key properties of N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 639.67 g/mol, XLogP of 7.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamido-2,4,6-trifluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 140859665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).