[(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate

C21H20F6N2O3 — CID 558472

IUPAC[(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate
SMILESCC(=O)OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1C(C)=O
InChIInChI=1S/C21H20F6N2O3/c1-11(30)29-9-4-3-8-16(29)19(32-12(2)31)14-10-17(21(25,26)27)28-18-13(14)6-5-7-15(18)20(22,23)24/h5-7,10,16,19H,3-4,8-9H2,1-2H3
InChIKeyRFKFHYIOEILPAV-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.28
Rot. Bonds3

About [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate

[(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate (PubChem CID 558472) has the molecular formula C21H20F6N2O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate.

Molecular Properties

Compound Name[(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate
PubChem CID558472
Molecular FormulaC21H20F6N2O3
Molecular Weight462.39 g/mol
Exact Mass462.14
IUPAC Name[(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate
SMILESCC(=O)OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1C(C)=O
InChIInChI=1S/C21H20F6N2O3/c1-11(30)29-9-4-3-8-16(29)19(32-12(2)31)14-10-17(21(25,26)27)28-18-13(14)6-5-7-15(18)20(22,23)24/h5-7,10,16,19H,3-4,8-9H2,1-2H3
InChIKeyRFKFHYIOEILPAV-UHFFFAOYSA-N
XLogP5.28
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate?
The IUPAC name of [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate (CID 558472) is [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate.
What is the SMILES notation for [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate?
The canonical SMILES for [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate is CC(=O)OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1C(C)=O.
What is the InChIKey of [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate?
The InChIKey is RFKFHYIOEILPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3/c1-11(30)29-9-4-3-8-16(29)19(32-12(2)31)14-10-17(21(25,26)27)28-18-13(14)6-5-7-15(18)20(22,23)24/h5-7,10,16,19H,3-4,8-9H2,1-2H3.
What are the key properties of [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate?
[(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate has a molecular weight of 462.39 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-acetylpiperidin-2-yl)-[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl] acetate is sourced from PubChem (CID 558472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).