[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone

C25H26F3N5O4 — CID 143146952

About [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone

[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone (PubChem CID 143146952) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone.

Molecular Properties

• Compound Name: [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
• PubChem CID: 143146952
• Molecular Formula: C25H26F3N5O4
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.19
• IUPAC Name: [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
• SMILES: COc1ccc(-c2nc(C(=O)N3CCN(C(=O)C4CCC4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C25H26F3N5O4/c1-36-17-7-5-16(15-6-8-19(25(26,27)28)30-20(15)17)22-31-21(18(13-29)37-22)24(35)33-11-9-32(10-12-33)23(34)14-3-2-4-14/h5-8,14H,2-4,9-13,29H2,1H3
• InChIKey: YTZNWNRUUGNYHU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 114.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone?

The IUPAC name of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone (CID 143146952) is [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone.

What is the SMILES notation for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone?

The canonical SMILES for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone is COc1ccc(-c2nc(C(=O)N3CCN(C(=O)C4CCC4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone?

The InChIKey is YTZNWNRUUGNYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-36-17-7-5-16(15-6-8-19(25(26,27)28)30-20(15)17)22-31-21(18(13-29)37-22)24(35)33-11-9-32(10-12-33)23(34)14-3-2-4-14/h5-8,14H,2-4,9-13,29H2,1H3.

What are the key properties of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone?

[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone has a molecular weight of 517.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 143146952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).