5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile

C18H21FN4 — CID 86771061

IUPAC5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCn1ccnc1CC1CCCN(Cc2ccc(F)cc2C#N)C1
InChIInChI=1S/C18H21FN4/c1-22-8-6-21-18(22)9-14-3-2-7-23(12-14)13-15-4-5-17(19)10-16(15)11-20/h4-6,8,10,14H,2-3,7,9,12-13H2,1H3
InChIKeyLRIICVMZGFRQKH-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.89
Rot. Bonds4

About 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile

5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 86771061) has the molecular formula C18H21FN4 and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID86771061
Molecular FormulaC18H21FN4
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Name5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCn1ccnc1CC1CCCN(Cc2ccc(F)cc2C#N)C1
InChIInChI=1S/C18H21FN4/c1-22-8-6-21-18(22)9-14-3-2-7-23(12-14)13-15-4-5-17(19)10-16(15)11-20/h4-6,8,10,14H,2-3,7,9,12-13H2,1H3
InChIKeyLRIICVMZGFRQKH-UHFFFAOYSA-N
XLogP2.89
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methylimidazol-2-yl)methyl]-1-[(1-methylpyrrol-3-yl)methyl]piperidine
CID 154752270
1-(cyclobutylmethyl)-3-[(1-methylimidazol-2-yl)methyl]piperidine
CID 86771066
3-[(1-methylimidazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
CID 86791653
[5-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 86791646
1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3-[(1-methylimidazol-2-yl)methyl]piperidine
CID 86791637
[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 86770943
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
CID 79868700
4-[[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]thiadiazole
CID 99822145
5-fluoro-2-[[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methyl]benzonitrile
CID 97236443
2-(4-bromophenyl)-5-[[(3S)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 97236232
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
2-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95145917

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile (CID 86771061) is 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile is Cn1ccnc1CC1CCCN(Cc2ccc(F)cc2C#N)C1.
What is the InChIKey of 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is LRIICVMZGFRQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4/c1-22-8-6-21-18(22)9-14-3-2-7-23(12-14)13-15-4-5-17(19)10-16(15)11-20/h4-6,8,10,14H,2-3,7,9,12-13H2,1H3.
What are the key properties of 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 312.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 86771061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).