2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide

C25H14Cl3F5N2O2 — CID 163576872

About 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide

2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide (PubChem CID 163576872) has the molecular formula C25H14Cl3F5N2O2 and a molecular weight of 575.75 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
• PubChem CID: 163576872
• Molecular Formula: C25H14Cl3F5N2O2
• Molecular Weight: 575.75 g/mol
• Exact Mass: 574.00
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
• SMILES: O=C(Nc1c(F)cccc1F)c1cc(NC(=O)C2C(C3=CC(C(F)(F)F)=CC=C=C3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H14Cl3F5N2O2/c26-16-9-8-14(11-15(16)22(36)35-21-17(29)6-3-7-18(21)30)34-23(37)20-19(24(20,27)28)12-4-1-2-5-13(10-12)25(31,32)33/h2-11,19-20H,(H,34,37)(H,35,36)
• InChIKey: GEGDYLPHMHEJSY-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide (CID 163576872) is 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide is O=C(Nc1c(F)cccc1F)c1cc(NC(=O)C2C(C3=CC(C(F)(F)F)=CC=C=C3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide?

The InChIKey is GEGDYLPHMHEJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl3F5N2O2/c26-16-9-8-14(11-15(16)22(36)35-21-17(29)6-3-7-18(21)30)34-23(37)20-19(24(20,27)28)12-4-1-2-5-13(10-12)25(31,32)33/h2-11,19-20H,(H,34,37)(H,35,36).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide?

2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 575.75 g/mol, XLogP of 7.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-[3-(trifluoromethyl)cyclohepta-1,3,5,6-tetraen-1-yl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 163576872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).