2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid

C25H24FNO4 — CID 175643836

IUPAC2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid
SMILESCC(C)(O)C1CCN(C(=O)c2ccc3c(-c4cccc(C(=O)O)c4F)cccc3c2)C1
InChIInChI=1S/C25H24FNO4/c1-25(2,31)17-11-12-27(14-17)23(28)16-9-10-18-15(13-16)5-3-6-19(18)20-7-4-8-21(22(20)26)24(29)30/h3-10,13,17,31H,11-12,14H2,1-2H3,(H,29,30)
InChIKeyHPBZXZPFXUPXJZ-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.58
Rot. Bonds4

About 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid

2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid (PubChem CID 175643836) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid
PubChem CID175643836
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid
SMILESCC(C)(O)C1CCN(C(=O)c2ccc3c(-c4cccc(C(=O)O)c4F)cccc3c2)C1
InChIInChI=1S/C25H24FNO4/c1-25(2,31)17-11-12-27(14-17)23(28)16-9-10-18-15(13-16)5-3-6-19(18)20-7-4-8-21(22(20)26)24(29)30/h3-10,13,17,31H,11-12,14H2,1-2H3,(H,29,30)
InChIKeyHPBZXZPFXUPXJZ-UHFFFAOYSA-N
XLogP4.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[5-[2-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanone;hydrochloride
CID 172912320
[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 90651555
N,N-diethyl-3-[6-[(3R)-3-fluoropyrrolidine-1-carbonyl]naphthalen-1-yl]benzamide
CID 172661171
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
CID 175640704
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[5-(2-methoxyquinolin-3-yl)naphthalen-2-yl]methanone
CID 176501286
(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 99946884
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(2-methoxypyrimidin-5-yl)naphthalen-2-yl]methanone
CID 172662609
(5-fluoro-2-methoxyphenyl)-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 90648087
[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118787260
2-methyl-5-[6-[(3R)-3-methylpyrrolidine-1-carbonyl]naphthalen-1-yl]-3H-isoindol-1-one
CID 154667398
(3-tert-butylpyrrolidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 113415072
[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118785560

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid?
The IUPAC name of 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid (CID 175643836) is 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid is CC(C)(O)C1CCN(C(=O)c2ccc3c(-c4cccc(C(=O)O)c4F)cccc3c2)C1.
What is the InChIKey of 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid?
The InChIKey is HPBZXZPFXUPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-25(2,31)17-11-12-27(14-17)23(28)16-9-10-18-15(13-16)5-3-6-19(18)20-7-4-8-21(22(20)26)24(29)30/h3-10,13,17,31H,11-12,14H2,1-2H3,(H,29,30).
What are the key properties of 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid?
2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid has a molecular weight of 421.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid is sourced from PubChem (CID 175643836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).