[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C28H28F3N5O4 — CID 11504979

About [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 11504979) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 11504979
• Molecular Formula: C28H28F3N5O4
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.21
• IUPAC Name: [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)CC1
• InChI: InChI=1S/C28H28F3N5O4/c1-16(32)25-24(27(37)36-14-12-35(13-15-36)19-6-4-5-7-20(19)38-2)34-26(40-25)18-8-10-21(39-3)23-17(18)9-11-22(33-23)28(29,30)31/h4-11,16H,12-15,32H2,1-3H3/t16-/m0/s1
• InChIKey: GRKIUSCRCFNXDZ-INIZCTEOSA-N
• XLogP: 4.91
• TPSA: 106.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 11504979) is [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-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]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)CC1.

What is the InChIKey of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is GRKIUSCRCFNXDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-16(32)25-24(27(37)36-14-12-35(13-15-36)19-6-4-5-7-20(19)38-2)34-26(40-25)18-8-10-21(39-3)23-17(18)9-11-22(33-23)28(29,30)31/h4-11,16H,12-15,32H2,1-3H3/t16-/m0/s1.

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

[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 555.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11504979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).