4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine

C32H43F6N3O6 — CID 25168733

About 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine

4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine (PubChem CID 25168733) has the molecular formula C32H43F6N3O6 and a molecular weight of 679.70 g/mol. Its IUPAC name is 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine
• PubChem CID: 25168733
• Molecular Formula: C32H43F6N3O6
• Molecular Weight: 679.70 g/mol
• Exact Mass: 679.31
• IUPAC Name: 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine
• SMILES: CC(C)(C)OC(=O)N1CCCCC1C(OC(=O)CCC(=O)O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.CCN(CC)CC
• InChI: InChI=1S/C26H28F6N2O6.C6H15N/c1-24(2,3)40-23(38)34-12-5-4-9-17(34)22(39-20(37)11-10-19(35)36)15-13-18(26(30,31)32)33-21-14(15)7-6-8-16(21)25(27,28)29;1-4-7(5-2)6-3/h6-8,13,17,22H,4-5,9-12H2,1-3H3,(H,35,36);4-6H2,1-3H3
• InChIKey: GTHNKBWMMZYTBV-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.70
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine?

The IUPAC name of 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine (CID 25168733) is 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine.

What is the SMILES notation for 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine?

The canonical SMILES for 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine is CC(C)(C)OC(=O)N1CCCCC1C(OC(=O)CCC(=O)O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.CCN(CC)CC.

What is the InChIKey of 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine?

The InChIKey is GTHNKBWMMZYTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O6.C6H15N/c1-24(2,3)40-23(38)34-12-5-4-9-17(34)22(39-20(37)11-10-19(35)36)15-13-18(26(30,31)32)33-21-14(15)7-6-8-16(21)25(27,28)29;1-4-7(5-2)6-3/h6-8,13,17,22H,4-5,9-12H2,1-3H3,(H,35,36);4-6H2,1-3H3.

What are the key properties of 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine?

4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine has a molecular weight of 679.70 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine is sourced from PubChem (CID 25168733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).