ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate

C26H36F3N3O4 — CID 145336530

About ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate

ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate (PubChem CID 145336530) has the molecular formula C26H36F3N3O4 and a molecular weight of 511.59 g/mol. Its IUPAC name is ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
• PubChem CID: 145336530
• Molecular Formula: C26H36F3N3O4
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.27
• IUPAC Name: ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
• SMILES: CC.COC(=O)CN(C(=O)OC(C)(C)C)C1CC(C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
• InChI: InChI=1S/C24H30F3N3O4.C2H6/c1-15-11-16(30(14-20(31)33-5)22(32)34-23(2,3)4)13-29(12-15)19-9-8-18(24(25,26)27)21-17(19)7-6-10-28-21;1-2/h6-10,15-16H,11-14H2,1-5H3;1-2H3
• InChIKey: UNVSKIREUCCCAK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?

The IUPAC name of ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate (CID 145336530) is ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate.

What is the SMILES notation for ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?

The canonical SMILES for ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate is CC.COC(=O)CN(C(=O)OC(C)(C)C)C1CC(C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.

What is the InChIKey of ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?

The InChIKey is UNVSKIREUCCCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O4.C2H6/c1-15-11-16(30(14-20(31)33-5)22(32)34-23(2,3)4)13-29(12-15)19-9-8-18(24(25,26)27)21-17(19)7-6-10-28-21;1-2/h6-10,15-16H,11-14H2,1-5H3;1-2H3.

What are the key properties of ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate?

ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate has a molecular weight of 511.59 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate is sourced from PubChem (CID 145336530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).