3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile

C22H23F2N3O — CID 177190252

IUPAC3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESC=C(C)CN1CCC(c2ccc(F)c(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C22H23F2N3O/c1-15(2)13-27-9-7-17(8-10-27)21-6-5-19(23)22(26-21)28-14-18-4-3-16(12-25)11-20(18)24/h3-6,11,17H,1,7-10,13-14H2,2H3
InChIKeyOHKRMFNHFDTDJR-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.57
Rot. Bonds6

About 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 177190252) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID177190252
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
SMILESC=C(C)CN1CCC(c2ccc(F)c(OCc3ccc(C#N)cc3F)n2)CC1
InChIInChI=1S/C22H23F2N3O/c1-15(2)13-27-9-7-17(8-10-27)21-6-5-19(23)22(26-21)28-14-18-4-3-16(12-25)11-20(18)24/h3-6,11,17H,1,7-10,13-14H2,2H3
InChIKeyOHKRMFNHFDTDJR-UHFFFAOYSA-N
XLogP4.57
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[1-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164972430
4-[[6-(1-tert-butylpiperidin-4-yl)-3-fluoro-2-pyridinyl]oxymethyl]benzonitrile
CID 172820426
4-[[6-[1-[[5-amino-4-[(Z)-2-amino-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]ethenyl]-1-(oxetan-2-ylmethyl)imidazol-2-yl]methyl]piperidin-4-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 167011248
3-fluoro-4-[(6-piperidin-1-id-4-yl-2-pyridinyl)oxymethyl]benzonitrile
CID 178135367
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate
CID 178135601
4-[[6-[1-[[6-acetyl-4-cyclopropyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165008704
4-[[6-[4-[[6-acetyl-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-3-fluoro-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165008701
4-[[6-[1-[[1-(2-dimethylphosphanylethyl)-6-methylbenzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 178135051
3-fluoro-4-[[6-[1-[[1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 175799448
4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 135133905
(4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid
CID 162737808
5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane
CID 162737548

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 177190252) is 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile is C=C(C)CN1CCC(c2ccc(F)c(OCc3ccc(C#N)cc3F)n2)CC1.
What is the InChIKey of 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is OHKRMFNHFDTDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-15(2)13-27-9-7-17(8-10-27)21-6-5-19(23)22(26-21)28-14-18-4-3-16(12-25)11-20(18)24/h3-6,11,17H,1,7-10,13-14H2,2H3.
What are the key properties of 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 383.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 177190252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).