4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid

C23H17F4NO3 — CID 154667189

IUPAC4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F
InChIInChI=1S/C23H17F4NO3/c24-18-11-15(12-19(25)20(18)22(30)31)16-3-1-2-13-10-14(4-5-17(13)16)21(29)28-8-6-23(26,27)7-9-28/h1-5,10-12H,6-9H2,(H,30,31)
InChIKeyUSUPIHRSSMVVAW-UHFFFAOYSA-N
MW431.39 g/mol
LogP5.35
Rot. Bonds3

About 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid

4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid (PubChem CID 154667189) has the molecular formula C23H17F4NO3 and a molecular weight of 431.39 g/mol. Its IUPAC name is 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid
PubChem CID154667189
Molecular FormulaC23H17F4NO3
Molecular Weight431.39 g/mol
Exact Mass431.11
IUPAC Name4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F
InChIInChI=1S/C23H17F4NO3/c24-18-11-15(12-19(25)20(18)22(30)31)16-3-1-2-13-10-14(4-5-17(13)16)21(29)28-8-6-23(26,27)7-9-28/h1-5,10-12H,6-9H2,(H,30,31)
InChIKeyUSUPIHRSSMVVAW-UHFFFAOYSA-N
XLogP5.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid (CID 154667189) is 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid is O=C(O)c1c(F)cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F.
What is the InChIKey of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid?
The InChIKey is USUPIHRSSMVVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NO3/c24-18-11-15(12-19(25)20(18)22(30)31)16-3-1-2-13-10-14(4-5-17(13)16)21(29)28-8-6-23(26,27)7-9-28/h1-5,10-12H,6-9H2,(H,30,31).
What are the key properties of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid?
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid has a molecular weight of 431.39 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 154667189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).