methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid

C20H21F4NO4 — CID 86686887

IUPACmethyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Cc1cc(C2CCNCC2)c2cc(F)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FNO2.C2HF3O2/c1-22-18(21)10-12-8-14-2-3-15(19)11-17(14)16(9-12)13-4-6-20-7-5-13;3-2(4,5)1(6)7/h2-3,8-9,11,13,20H,4-7,10H2,1H3;(H,6,7)
InChIKeyQONDGSHRRNTIRE-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.79
Rot. Bonds3

About methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid

methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 86686887) has the molecular formula C20H21F4NO4 and a molecular weight of 415.38 g/mol. Its IUPAC name is methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid
PubChem CID86686887
Molecular FormulaC20H21F4NO4
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Namemethyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)Cc1cc(C2CCNCC2)c2cc(F)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FNO2.C2HF3O2/c1-22-18(21)10-12-8-14-2-3-15(19)11-17(14)16(9-12)13-4-6-20-7-5-13;3-2(4,5)1(6)7/h2-3,8-9,11,13,20H,4-7,10H2,1H3;(H,6,7)
InChIKeyQONDGSHRRNTIRE-UHFFFAOYSA-N
XLogP3.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid (CID 86686887) is methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid is COC(=O)Cc1cc(C2CCNCC2)c2cc(F)ccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is QONDGSHRRNTIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2.C2HF3O2/c1-22-18(21)10-12-8-14-2-3-15(19)11-17(14)16(9-12)13-4-6-20-7-5-13;3-2(4,5)1(6)7/h2-3,8-9,11,13,20H,4-7,10H2,1H3;(H,6,7).
What are the key properties of methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid?
methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 415.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-4-piperidin-4-ylnaphthalen-2-yl)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86686887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).