2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide

C28H30ClF5N4O6 — CID 137365673

About 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide

2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide (PubChem CID 137365673) has the molecular formula C28H30ClF5N4O6 and a molecular weight of 649.01 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide
• PubChem CID: 137365673
• Molecular Formula: C28H30ClF5N4O6
• Molecular Weight: 649.01 g/mol
• Exact Mass: 648.18
• IUPAC Name: 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide
• SMILES: COc1ccc(C(NC(=O)C(CCC(N)=O)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C28H30ClF5N4O6/c1-14(2)21(23(40)28(32,33)34)37-25(42)22(15-7-9-18(44-3)10-8-15)38-24(41)19(11-12-20(35)39)36-26(43)27(30,31)16-5-4-6-17(29)13-16/h4-10,13-14,19,21-22H,11-12H2,1-3H3,(H2,35,39)(H,36,43)(H,37,42)(H,38,41)
• InChIKey: TWYIZJCBZTULSE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.01
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide?

The IUPAC name of 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide (CID 137365673) is 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide.

What is the SMILES notation for 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide?

The canonical SMILES for 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide is COc1ccc(C(NC(=O)C(CCC(N)=O)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide?

The InChIKey is TWYIZJCBZTULSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF5N4O6/c1-14(2)21(23(40)28(32,33)34)37-25(42)22(15-7-9-18(44-3)10-8-15)38-24(41)19(11-12-20(35)39)36-26(43)27(30,31)16-5-4-6-17(29)13-16/h4-10,13-14,19,21-22H,11-12H2,1-3H3,(H2,35,39)(H,36,43)(H,37,42)(H,38,41).

What are the key properties of 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide?

2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide has a molecular weight of 649.01 g/mol, XLogP of 3.32, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-N-[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pentanediamide is sourced from PubChem (CID 137365673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).