methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

C22H18Cl2F4N2O4 — CID 23628223

About methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate

methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate (PubChem CID 23628223) has the molecular formula C22H18Cl2F4N2O4 and a molecular weight of 521.29 g/mol. Its IUPAC name is methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
• PubChem CID: 23628223
• Molecular Formula: C22H18Cl2F4N2O4
• Molecular Weight: 521.29 g/mol
• Exact Mass: 520.06
• IUPAC Name: methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
• SMILES: COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
• InChI: InChI=1S/C22H18Cl2F4N2O4/c1-10(29-19(32)21(5-6-21)30-20(33)22(26,27)28)13-4-3-11(7-16(13)25)14-8-12(23)9-15(24)17(14)18(31)34-2/h3-4,7-10H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t10-/m1/s1
• InChIKey: CTTRNBSBIYRLLN-SNVBAGLBSA-N
• XLogP: 4.97
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.29
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?

The IUPAC name of methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate (CID 23628223) is methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate.

What is the SMILES notation for methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?

The canonical SMILES for methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate is COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1.

What is the InChIKey of methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?

The InChIKey is CTTRNBSBIYRLLN-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H18Cl2F4N2O4/c1-10(29-19(32)21(5-6-21)30-20(33)22(26,27)28)13-4-3-11(7-16(13)25)14-8-12(23)9-15(24)17(14)18(31)34-2/h3-4,7-10H,5-6H2,1-2H3,(H,29,32)(H,30,33)/t10-/m1/s1.

What are the key properties of methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate?

methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate has a molecular weight of 521.29 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,4-dichloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 23628223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).