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

C23H18F3NO3 — CID 154667152

IUPAC4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F
InChIInChI=1S/C23H18F3NO3/c24-20-13-15(4-7-19(20)22(29)30)17-3-1-2-14-12-16(5-6-18(14)17)21(28)27-10-8-23(25,26)9-11-27/h1-7,12-13H,8-11H2,(H,29,30)
InChIKeyLDJTULDYSJADQW-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.22
Rot. Bonds3

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

4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid (PubChem CID 154667152) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid
PubChem CID154667152
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc1F
InChIInChI=1S/C23H18F3NO3/c24-20-13-15(4-7-19(20)22(29)30)17-3-1-2-14-12-16(5-6-18(14)17)21(28)27-10-8-23(25,26)9-11-27/h1-7,12-13H,8-11H2,(H,29,30)
InChIKeyLDJTULDYSJADQW-UHFFFAOYSA-N
XLogP5.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.22
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-fluorobenzoic acid?
The IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid (CID 154667152) is 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-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-fluorobenzoic acid?
The InChIKey is LDJTULDYSJADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3/c24-20-13-15(4-7-19(20)22(29)30)17-3-1-2-14-12-16(5-6-18(14)17)21(28)27-10-8-23(25,26)9-11-27/h1-7,12-13H,8-11H2,(H,29,30).
What are the key properties of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid?
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluorobenzoic acid has a molecular weight of 413.40 g/mol, XLogP of 5.22, 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-fluorobenzoic acid is sourced from PubChem (CID 154667152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).