4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide

C21H21FN2O2 — CID 126449152

IUPAC4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide
SMILESCN(C[C@H]1CCCCO1)C(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C21H21FN2O2/c1-24(14-19-4-2-3-11-26-19)21(25)16-7-5-15(6-8-16)17-9-10-20(22)18(12-17)13-23/h5-10,12,19H,2-4,11,14H2,1H3/t19-/m1/s1
InChIKeyGCXXXTBIMXGIBM-LJQANCHMSA-N
MW352.41 g/mol
LogP4.01
Rot. Bonds4

About 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide

4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide (PubChem CID 126449152) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide
PubChem CID126449152
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide
SMILESCN(C[C@H]1CCCCO1)C(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C21H21FN2O2/c1-24(14-19-4-2-3-11-26-19)21(25)16-7-5-15(6-8-16)17-9-10-20(22)18(12-17)13-23/h5-10,12,19H,2-4,11,14H2,1H3/t19-/m1/s1
InChIKeyGCXXXTBIMXGIBM-LJQANCHMSA-N
XLogP4.01
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-methyl-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 119746333
2-fluoro-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzonitrile
CID 103758414
2-fluoro-N-methyl-N-(oxan-2-ylmethyl)-5-sulfanylbenzamide
CID 107024526
3,5-difluoro-N-methyl-4-(methylamino)-N-(oxan-2-ylmethyl)benzamide
CID 63185292
4-hydroxy-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436471
2-fluoro-N-methyl-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
CID 61435800
4-amino-N-methyl-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119708774
4-(3-amino-2-pyridinyl)-N-methyl-N-[[(2S)-oxan-2-yl]methyl]benzamide
CID 126435144
4-(dimethylsulfamoyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 110733144
6-(3-fluoro-2-methylphenyl)-N-methyl-N-(oxolan-2-ylmethyl)naphthalene-2-carboxamide
CID 175641343
4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61435799
N-methyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 110733149

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide?
The IUPAC name of 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide (CID 126449152) is 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide?
The canonical SMILES for 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide is CN(C[C@H]1CCCCO1)C(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide?
The InChIKey is GCXXXTBIMXGIBM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-24(14-19-4-2-3-11-26-19)21(25)16-7-5-15(6-8-16)17-9-10-20(22)18(12-17)13-23/h5-10,12,19H,2-4,11,14H2,1H3/t19-/m1/s1.
What are the key properties of 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide?
4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide has a molecular weight of 352.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-fluorophenyl)-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzamide is sourced from PubChem (CID 126449152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).