N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C24H18Cl2F3N5O4 — CID 162551256

About N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 162551256) has the molecular formula C24H18Cl2F3N5O4 and a molecular weight of 568.34 g/mol. Its IUPAC name is N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 162551256
• Molecular Formula: C24H18Cl2F3N5O4
• Molecular Weight: 568.34 g/mol
• Exact Mass: 567.07
• IUPAC Name: N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2nc(C(=O)NC(C(N)=O)c3ccc(Cl)cc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C24H18Cl2F3N5O4/c1-37-15-6-4-12(11-5-7-17(24(27,28)29)32-18(11)15)23-34-20(16(9-30)38-23)22(36)33-19(21(31)35)13-3-2-10(25)8-14(13)26/h2-8,19H,9,30H2,1H3,(H2,31,35)(H,33,36)
• InChIKey: GPKJGXJJUIKIDJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 146.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.34
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 162551256) is N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NC(C(N)=O)c3ccc(Cl)cc3Cl)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is GPKJGXJJUIKIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N5O4/c1-37-15-6-4-12(11-5-7-17(24(27,28)29)32-18(11)15)23-34-20(16(9-30)38-23)22(36)33-19(21(31)35)13-3-2-10(25)8-14(13)26/h2-8,19H,9,30H2,1H3,(H2,31,35)(H,33,36).

What are the key properties of N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 568.34 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-(2,4-dichlorophenyl)-2-oxoethyl]-5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 162551256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).