4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid

C24H29F2NO3 — CID 129119656

IUPAC4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid
SMILESCC(C)(C)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H29F2NO3/c1-24(2,3)15-27-10-8-16(9-11-27)14-30-18-5-7-19(22(26)13-18)17-4-6-20(23(28)29)21(25)12-17/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,28,29)
InChIKeyVXMZERHUODTGHJ-UHFFFAOYSA-N
MW417.50 g/mol
LogP5.47
Rot. Bonds6

About 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid

4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid (PubChem CID 129119656) has the molecular formula C24H29F2NO3 and a molecular weight of 417.50 g/mol. Its IUPAC name is 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid
PubChem CID129119656
Molecular FormulaC24H29F2NO3
Molecular Weight417.50 g/mol
Exact Mass417.21
IUPAC Name4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid
SMILESCC(C)(C)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H29F2NO3/c1-24(2,3)15-27-10-8-16(9-11-27)14-30-18-5-7-19(22(26)13-18)17-4-6-20(23(28)29)21(25)12-17/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,28,29)
InChIKeyVXMZERHUODTGHJ-UHFFFAOYSA-N
XLogP5.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 118147903
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420774
(2S)-1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-2-carboxamide
CID 118147935
2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
CID 90017607
2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90018637
2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
[2-fluoro-4-[2-fluoro-4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 118147806
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylic acid
CID 141382276
methyl 4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90018415

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid (CID 129119656) is 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid is CC(C)(C)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid?
The InChIKey is VXMZERHUODTGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO3/c1-24(2,3)15-27-10-8-16(9-11-27)14-30-18-5-7-19(22(26)13-18)17-4-6-20(23(28)29)21(25)12-17/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,28,29).
What are the key properties of 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid?
4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid has a molecular weight of 417.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 129119656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).