5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide

C28H29F3N4O3 — CID 143146559

About 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide (PubChem CID 143146559) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 143146559
• Molecular Formula: C28H29F3N4O3
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.22
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2nc(C(=O)N(C)CCC(C)c3ccccc3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C28H29F3N4O3/c1-16(18-8-6-5-7-9-18)14-15-35(3)27(36)24-25(17(2)32)38-26(34-24)20-10-12-21(37-4)23-19(20)11-13-22(33-23)28(29,30)31/h5-13,16-17H,14-15,32H2,1-4H3/t16?,17-/m0/s1
• InChIKey: MEZSGLPWMUQUBD-DJNXLDHESA-N
• XLogP: 6.20
• TPSA: 94.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide (CID 143146559) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)N(C)CCC(C)c3ccccc3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.

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

The InChIKey is MEZSGLPWMUQUBD-DJNXLDHESA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-16(18-8-6-5-7-9-18)14-15-35(3)27(36)24-25(17(2)32)38-26(34-24)20-10-12-21(37-4)23-19(20)11-13-22(33-23)28(29,30)31/h5-13,16-17H,14-15,32H2,1-4H3/t16?,17-/m0/s1.

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

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 143146559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).