4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile

C19H24FN3O2 — CID 94817550

IUPAC4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
SMILESC[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C[C@H](C)O1
InChIInChI=1S/C19H24FN3O2/c1-13-11-23(12-14(2)25-13)19(24)16-5-7-22(8-6-16)18-4-3-15(10-21)9-17(18)20/h3-4,9,13-14,16H,5-8,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyLAZJFAUHCPDXLG-KBPBESRZSA-N
MW345.42 g/mol
LogP2.55
Rot. Bonds2

About 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile

4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 94817550) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
PubChem CID94817550
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
SMILESC[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C[C@H](C)O1
InChIInChI=1S/C19H24FN3O2/c1-13-11-23(12-14(2)25-13)19(24)16-5-7-22(8-6-16)18-4-3-15(10-21)9-17(18)20/h3-4,9,13-14,16H,5-8,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyLAZJFAUHCPDXLG-KBPBESRZSA-N
XLogP2.55
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-6-fluorobenzonitrile
CID 56812481
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 133310814
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
1-(4-cyano-2-fluorophenyl)-N-[2-(propanoylamino)ethyl]piperidine-4-carboxamide
CID 166286739
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
CID 11440197
1-(4-cyano-2-fluorophenyl)-N-(4-ethyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 167912663
(2,6-dimethylmorpholin-4-yl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133373817
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55831917
1-(4-cyano-2-fluorophenyl)-N-[(1-fluorocyclopentyl)methyl]piperidine-4-carboxamide
CID 155946287

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile (CID 94817550) is 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile is C[C@H]1CN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C[C@H](C)O1.
What is the InChIKey of 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is LAZJFAUHCPDXLG-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-13-11-23(12-14(2)25-13)19(24)16-5-7-22(8-6-16)18-4-3-15(10-21)9-17(18)20/h3-4,9,13-14,16H,5-8,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile?
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 345.42 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 94817550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).