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

C21H14Cl3F7N2O2 — CID 140859623

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 140859623) has the molecular formula C21H14Cl3F7N2O2 and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 140859623
• Molecular Formula: C21H14Cl3F7N2O2
• Molecular Weight: 565.70 g/mol
• Exact Mass: 564.00
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: Cc1cc([C@H]2[C@H](C(=O)Nc3ccc(Cl)c(C(=O)NCC(F)(F)F)c3)C2(Cl)Cl)cc(C(F)(F)F)c1F
• InChI: InChI=1S/C21H14Cl3F7N2O2/c1-8-4-9(5-12(16(8)25)21(29,30)31)14-15(20(14,23)24)18(35)33-10-2-3-13(22)11(6-10)17(34)32-7-19(26,27)28/h2-6,14-15H,7H2,1H3,(H,32,34)(H,33,35)/t14-,15+/m0/s1
• InChIKey: XZKPTEFJRKLFKX-LSDHHAIUSA-N
• XLogP: 6.62
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.62
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-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 140859623) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc([C@H]2[C@H](C(=O)Nc3ccc(Cl)c(C(=O)NCC(F)(F)F)c3)C2(Cl)Cl)cc(C(F)(F)F)c1F.

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

The InChIKey is XZKPTEFJRKLFKX-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H14Cl3F7N2O2/c1-8-4-9(5-12(16(8)25)21(29,30)31)14-15(20(14,23)24)18(35)33-10-2-3-13(22)11(6-10)17(34)32-7-19(26,27)28/h2-6,14-15H,7H2,1H3,(H,32,34)(H,33,35)/t14-,15+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 565.70 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 140859623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).