3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile

C18H22FN3O2 — CID 146078095

IUPAC3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCOC(C(=O)N3CCCCC3)C2)c(F)c1
InChIInChI=1S/C18H22FN3O2/c19-16-10-14(11-20)4-5-15(16)12-21-8-9-24-17(13-21)18(23)22-6-2-1-3-7-22/h4-5,10,17H,1-3,6-9,12-13H2
InChIKeyOLDCIVIPJAKXEV-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.91
Rot. Bonds3

About 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile

3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile (PubChem CID 146078095) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile
PubChem CID146078095
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCOC(C(=O)N3CCCCC3)C2)c(F)c1
InChIInChI=1S/C18H22FN3O2/c19-16-10-14(11-20)4-5-15(16)12-21-8-9-24-17(13-21)18(23)22-6-2-1-3-7-22/h4-5,10,17H,1-3,6-9,12-13H2
InChIKeyOLDCIVIPJAKXEV-UHFFFAOYSA-N
XLogP1.91
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[(4-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 79827334
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
CID 94064168
[4-[(2-chloro-6-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800553
[4-[(3-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800439
[4-[(2-fluorophenyl)methyl]morpholin-2-yl]-thiomorpholin-4-ylmethanone
CID 146078179
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
N-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-3-yl]-N-methylmorpholine-4-carboxamide
CID 172892798
[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800618
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448
[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]-morpholin-4-ylmethanone
CID 155981397

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile (CID 146078095) is 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCOC(C(=O)N3CCCCC3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile?
The InChIKey is OLDCIVIPJAKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c19-16-10-14(11-20)4-5-15(16)12-21-8-9-24-17(13-21)18(23)22-6-2-1-3-7-22/h4-5,10,17H,1-3,6-9,12-13H2.
What are the key properties of 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile?
3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile has a molecular weight of 331.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 146078095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).