2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid

C22H26F2N2O3 — CID 90017607

IUPAC2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)cn2)CC1
InChIInChI=1S/C22H26F2N2O3/c1-22(2,24)14-26-9-7-15(8-10-26)13-29-20-6-4-17(12-25-20)16-3-5-18(21(27)28)19(23)11-16/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,27,28)
InChIKeyVVVURCRJMNJNBT-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.42
Rot. Bonds7

About 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid

2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid (PubChem CID 90017607) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
PubChem CID90017607
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)cn2)CC1
InChIInChI=1S/C22H26F2N2O3/c1-22(2,24)14-26-9-7-15(8-10-26)13-29-20-6-4-17(12-25-20)16-3-5-18(21(27)28)19(23)11-16/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,27,28)
InChIKeyVVVURCRJMNJNBT-UHFFFAOYSA-N
XLogP4.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90017366
[2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 134420693
4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
CID 90018414
2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 118118942
1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90017025
(2S)-N-[4-[6-[[1-(2,2-difluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]-2-fluorobenzoyl]pyrrolidine-2-carboxamide
CID 118109829
4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid
CID 129119656
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
2-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-5-(3-fluorophenyl)pyridine
CID 141382294
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 72700173
(2S,4R)-1-[2-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 118109712
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90017646

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid (CID 90017607) is 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)cn2)CC1.
What is the InChIKey of 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid?
The InChIKey is VVVURCRJMNJNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-22(2,24)14-26-9-7-15(8-10-26)13-29-20-6-4-17(12-25-20)16-3-5-18(21(27)28)19(23)11-16/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid?
2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid has a molecular weight of 404.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 90017607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).