[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone

C26H26F3N7O3 — CID 11562923

About [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone

[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone (PubChem CID 11562923) has the molecular formula C26H26F3N7O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
• PubChem CID: 11562923
• Molecular Formula: C26H26F3N7O3
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.20
• IUPAC Name: [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
• SMILES: COc1ccc(-c2nc(C(=O)N3CCN(c4ncccn4)[C@H](C)C3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C26H26F3N7O3/c1-14-13-35(11-12-36(14)25-31-9-4-10-32-25)24(37)21-22(15(2)30)39-23(34-21)17-5-7-18(38-3)20-16(17)6-8-19(33-20)26(27,28)29/h4-10,14-15H,11-13,30H2,1-3H3/t14-,15+/m1/s1
• InChIKey: KPLHMCNQEBNQGE-CABCVRRESA-N
• XLogP: 4.08
• TPSA: 123.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone?

The IUPAC name of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone (CID 11562923) is [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone.

What is the SMILES notation for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone?

The canonical SMILES for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone is COc1ccc(-c2nc(C(=O)N3CCN(c4ncccn4)[C@H](C)C3)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]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone?

The InChIKey is KPLHMCNQEBNQGE-CABCVRRESA-N. The full InChI is InChI=1S/C26H26F3N7O3/c1-14-13-35(11-12-36(14)25-31-9-4-10-32-25)24(37)21-22(15(2)30)39-23(34-21)17-5-7-18(38-3)20-16(17)6-8-19(33-20)26(27,28)29/h4-10,14-15H,11-13,30H2,1-3H3/t14-,15+/m1/s1.

What are the key properties of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone?

[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone has a molecular weight of 541.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(3R)-3-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 11562923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).