5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid

C22H17F3N2O3 — CID 154667297

IUPAC5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F
InChIInChI=1S/C22H17F3N2O3/c23-18-11-15(12-26-19(18)21(29)30)16-3-1-2-13-10-14(4-5-17(13)16)20(28)27-8-6-22(24,25)7-9-27/h1-5,10-12H,6-9H2,(H,29,30)
InChIKeyWTPNUCICVGBUBG-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.61
Rot. Bonds3

About 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid

5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 154667297) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid
PubChem CID154667297
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F
InChIInChI=1S/C22H17F3N2O3/c23-18-11-15(12-26-19(18)21(29)30)16-3-1-2-13-10-14(4-5-17(13)16)20(28)27-8-6-22(24,25)7-9-27/h1-5,10-12H,6-9H2,(H,29,30)
InChIKeyWTPNUCICVGBUBG-UHFFFAOYSA-N
XLogP4.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid (CID 154667297) is 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid is O=C(O)c1ncc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F.
What is the InChIKey of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is WTPNUCICVGBUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-18-11-15(12-26-19(18)21(29)30)16-3-1-2-13-10-14(4-5-17(13)16)20(28)27-8-6-22(24,25)7-9-27/h1-5,10-12H,6-9H2,(H,29,30).
What are the key properties of 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid?
5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 414.38 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 154667297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).