5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one

C26H24F2N2O2 — CID 154667161

IUPAC5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one
SMILESCCN1Cc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O
InChIInChI=1S/C26H24F2N2O2/c1-2-29-16-20-15-18(6-9-23(20)25(29)32)21-5-3-4-17-14-19(7-8-22(17)21)24(31)30-12-10-26(27,28)11-13-30/h3-9,14-15H,2,10-13,16H2,1H3
InChIKeyUJCANOCQQFVPPH-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.35
Rot. Bonds3

About 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one

5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one (PubChem CID 154667161) has the molecular formula C26H24F2N2O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one
PubChem CID154667161
Molecular FormulaC26H24F2N2O2
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one
SMILESCCN1Cc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O
InChIInChI=1S/C26H24F2N2O2/c1-2-29-16-20-15-18(6-9-23(20)25(29)32)21-5-3-4-17-14-19(7-8-22(17)21)24(31)30-12-10-26(27,28)11-13-30/h3-9,14-15H,2,10-13,16H2,1H3
InChIKeyUJCANOCQQFVPPH-UHFFFAOYSA-N
XLogP5.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one?
The IUPAC name of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one (CID 154667161) is 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one?
The canonical SMILES for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one is CCN1Cc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O.
What is the InChIKey of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one?
The InChIKey is UJCANOCQQFVPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O2/c1-2-29-16-20-15-18(6-9-23(20)25(29)32)21-5-3-4-17-14-19(7-8-22(17)21)24(31)30-12-10-26(27,28)11-13-30/h3-9,14-15H,2,10-13,16H2,1H3.
What are the key properties of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one?
5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one has a molecular weight of 434.49 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one is sourced from PubChem (CID 154667161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).