4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid

C24H26F2N2O3 — CID 90018414

IUPAC4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)c(C#N)c2)CC1
InChIInChI=1S/C24H26F2N2O3/c1-24(2,26)15-28-9-7-16(8-10-28)14-31-19-4-6-20(18(11-19)13-27)17-3-5-21(23(29)30)22(25)12-17/h3-6,11-12,16H,7-10,14-15H2,1-2H3,(H,29,30)
InChIKeyHNSCGEUYALGTLN-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.90
Rot. Bonds7

About 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid

4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid (PubChem CID 90018414) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
PubChem CID90018414
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)c(C#N)c2)CC1
InChIInChI=1S/C24H26F2N2O3/c1-24(2,26)15-28-9-7-16(8-10-28)14-31-19-4-6-20(18(11-19)13-27)17-3-5-21(23(29)30)22(25)12-17/h3-6,11-12,16H,7-10,14-15H2,1-2H3,(H,29,30)
InChIKeyHNSCGEUYALGTLN-UHFFFAOYSA-N
XLogP4.90
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid with MolForge

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Related Compounds

2-[3-fluoro-4-(3-hydroxypiperidine-1-carbonyl)phenyl]-5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
CID 90018637
4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid
CID 129119656
1-[2-fluoro-4-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
CID 118147903
2-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
CID 90017607
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]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
5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-[[3-fluoro-4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]benzonitrile
CID 146228900
5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile
CID 141382191
methyl 4-[3-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoate
CID 90032957
2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylic acid
CID 141382276
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid (CID 90018414) is 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)O)c(F)c3)c(C#N)c2)CC1.
What is the InChIKey of 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid?
The InChIKey is HNSCGEUYALGTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-24(2,26)15-28-9-7-16(8-10-28)14-31-19-4-6-20(18(11-19)13-27)17-3-5-21(23(29)30)22(25)12-17/h3-6,11-12,16H,7-10,14-15H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid?
4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid has a molecular weight of 428.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 90018414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).