5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C26H23ClF3N5O4 — CID 143146713

About 5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 143146713) has the molecular formula C26H23ClF3N5O4 and a molecular weight of 561.95 g/mol. Its IUPAC name is 5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 143146713
• Molecular Formula: C26H23ClF3N5O4
• Molecular Weight: 561.95 g/mol
• Exact Mass: 561.14
• IUPAC Name: 5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• SMILES: CC[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C26H23ClF3N5O4/c1-3-16(31)23-22(24(37)32-12-20(36)33-17-7-5-4-6-15(17)27)35-25(39-23)14-8-10-18(38-2)21-13(14)9-11-19(34-21)26(28,29)30/h4-11,16H,3,12,31H2,1-2H3,(H,32,37)(H,33,36)/t16-/m0/s1
• InChIKey: DDORNXYVPXKERW-INIZCTEOSA-N
• XLogP: 5.35
• TPSA: 132.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.95
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 143146713) is 5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is CC[C@H](N)c1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(=O)NCC(=O)Nc1ccccc1Cl.

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

The InChIKey is DDORNXYVPXKERW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23ClF3N5O4/c1-3-16(31)23-22(24(37)32-12-20(36)33-17-7-5-4-6-15(17)27)35-25(39-23)14-8-10-18(38-2)21-13(14)9-11-19(34-21)26(28,29)30/h4-11,16H,3,12,31H2,1-2H3,(H,32,37)(H,33,36)/t16-/m0/s1.

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

5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 561.95 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminopropyl]-N-[2-(2-chloroanilino)-2-oxoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).