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

C24H20F3NO4 — CID 154667112

IUPAC4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid
SMILESCOc1cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc(F)c1C(=O)O
InChIInChI=1S/C24H20F3NO4/c1-32-20-13-16(12-19(25)21(20)23(30)31)17-4-2-3-14-11-15(5-6-18(14)17)22(29)28-9-7-24(26,27)8-10-28/h2-6,11-13H,7-10H2,1H3,(H,30,31)
InChIKeyXFPGVNLSTZMYJA-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.22
Rot. Bonds4

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

4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid (PubChem CID 154667112) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid.

Molecular Properties

Compound Name4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid
PubChem CID154667112
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid
SMILESCOc1cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc(F)c1C(=O)O
InChIInChI=1S/C24H20F3NO4/c1-32-20-13-16(12-19(25)21(20)23(30)31)17-4-2-3-14-11-15(5-6-18(14)17)22(29)28-9-7-24(26,27)8-10-28/h2-6,11-13H,7-10H2,1H3,(H,30,31)
InChIKeyXFPGVNLSTZMYJA-UHFFFAOYSA-N
XLogP5.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzamide
CID 154667267
5-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-ethyl-3H-isoindol-1-one
CID 154667161
6-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2H-phthalazin-1-one
CID 154667306
7-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-3-methylpyrido[3,2-d]pyrimidin-4-one
CID 154667377
(6-bromo-5-chloronaphthalen-2-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 126602255
CID 163676622
CID 163676622
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(2-methoxypyrimidin-5-yl)naphthalen-2-yl]methanone
CID 172662609
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone
CID 175642946
(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232
(3,3-difluoropyrrolidin-1-yl)-(5-ethenylnaphthalen-2-yl)methanone
CID 171396749
1-(4-chloro-3-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512900
[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride
CID 172912320

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid?
The IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid (CID 154667112) is 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid.
What is the SMILES notation for 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid?
The canonical SMILES for 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid is COc1cc(-c2cccc3cc(C(=O)N4CCC(F)(F)CC4)ccc23)cc(F)c1C(=O)O.
What is the InChIKey of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid?
The InChIKey is XFPGVNLSTZMYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-32-20-13-16(12-19(25)21(20)23(30)31)17-4-2-3-14-11-15(5-6-18(14)17)22(29)28-9-7-24(26,27)8-10-28/h2-6,11-13H,7-10H2,1H3,(H,30,31).
What are the key properties of 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid?
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid has a molecular weight of 443.42 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid is sourced from PubChem (CID 154667112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).