acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone

C55H63F9N6O4 — CID 159512430

IUPACacetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone
SMILESC.CC(=O)N1CC(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H](C)C1.CC(=O)N1C[C@H](C)C[C@H](c2ccc(C(F)(F)F)c3ncccc23)C1.CC(=O)O.CC1CNCC(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/2C18H19F3N2O.C16H17F3N2.C2H4O2.CH4/c2*1-11-8-13(10-23(9-11)12(2)24)14-5-6-16(18(19,20)21)17-15(14)4-3-7-22-17;1-10-7-11(9-20-8-10)12-4-5-14(16(17,18)19)15-13(12)3-2-6-21-15;1-2(3)4;/h2*3-7,11,13H,8-10H2,1-2H3;2-6,10-11,20H,7-9H2,1H3;1H3,(H,3,4);1H4/t11-,13?;11-,13+;;;/m11.../s1
InChIKeyQRXMECLPSDBPCQ-UAYOKTRFSA-N
MW1043.13 g/mol
LogP13.14
Rot. Bonds3

About acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone

acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone (PubChem CID 159512430) has the molecular formula C55H63F9N6O4 and a molecular weight of 1043.13 g/mol. Its IUPAC name is acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Nameacetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone
PubChem CID159512430
Molecular FormulaC55H63F9N6O4
Molecular Weight1043.13 g/mol
Exact Mass1042.48
IUPAC Nameacetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone
SMILESC.CC(=O)N1CC(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H](C)C1.CC(=O)N1C[C@H](C)C[C@H](c2ccc(C(F)(F)F)c3ncccc23)C1.CC(=O)O.CC1CNCC(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/2C18H19F3N2O.C16H17F3N2.C2H4O2.CH4/c2*1-11-8-13(10-23(9-11)12(2)24)14-5-6-16(18(19,20)21)17-15(14)4-3-7-22-17;1-10-7-11(9-20-8-10)12-4-5-14(16(17,18)19)15-13(12)3-2-6-21-15;1-2(3)4;/h2*3-7,11,13H,8-10H2,1-2H3;2-6,10-11,20H,7-9H2,1H3;1H3,(H,3,4);1H4/t11-,13?;11-,13+;;;/m11.../s1
InChIKeyQRXMECLPSDBPCQ-UAYOKTRFSA-N
XLogP13.14
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.13
LogP ≤ 513.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone (CID 159512430) is acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone is C.CC(=O)N1CC(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H](C)C1.CC(=O)N1C[C@H](C)C[C@H](c2ccc(C(F)(F)F)c3ncccc23)C1.CC(=O)O.CC1CNCC(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is QRXMECLPSDBPCQ-UAYOKTRFSA-N. The full InChI is InChI=1S/2C18H19F3N2O.C16H17F3N2.C2H4O2.CH4/c2*1-11-8-13(10-23(9-11)12(2)24)14-5-6-16(18(19,20)21)17-15(14)4-3-7-22-17;1-10-7-11(9-20-8-10)12-4-5-14(16(17,18)19)15-13(12)3-2-6-21-15;1-2(3)4;/h2*3-7,11,13H,8-10H2,1-2H3;2-6,10-11,20H,7-9H2,1H3;1H3,(H,3,4);1H4/t11-,13?;11-,13+;;;/m11.../s1.
What are the key properties of acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone?
acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 1043.13 g/mol, XLogP of 13.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methane;5-(5-methylpiperidin-3-yl)-8-(trifluoromethyl)quinoline;1-[(3R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone;1-[(3R,5R)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159512430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).