2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide

C24H25Cl2F3N4O2 — CID 42831924

About 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide

2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 42831924) has the molecular formula C24H25Cl2F3N4O2 and a molecular weight of 529.39 g/mol. Its IUPAC name is 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 42831924
• Molecular Formula: C24H25Cl2F3N4O2
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.13
• IUPAC Name: 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
• SMILES: CN(C)CCNC(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C24H25Cl2F3N4O2/c1-32(2)9-8-30-23(34)21-15-35-22(31-21)14-33(13-17-6-7-19(25)11-20(17)26)12-16-4-3-5-18(10-16)24(27,28)29/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,30,34)
• InChIKey: IIGPVXPINHJMPI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide (CID 42831924) is 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide is CN(C)CCNC(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(Cl)cc2Cl)n1.

What is the InChIKey of 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is IIGPVXPINHJMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F3N4O2/c1-32(2)9-8-30-23(34)21-15-35-22(31-21)14-33(13-17-6-7-19(25)11-20(17)26)12-16-4-3-5-18(10-16)24(27,28)29/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,30,34).

What are the key properties of 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide?

2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 529.39 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42831924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).