3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile

C19H23FN2O3 — CID 72899218

IUPAC3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C19H23FN2O3/c1-13-12-22(5-4-19(13,24)16-2-6-25-7-3-16)18(23)15-8-14(11-21)9-17(20)10-15/h8-10,13,16,24H,2-7,12H2,1H3/t13-,19+/m1/s1
InChIKeyYNTSMZOLOARDMO-YJYMSZOUSA-N
MW346.40 g/mol
LogP2.34
Rot. Bonds2

About 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile

3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile (PubChem CID 72899218) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
PubChem CID72899218
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile
SMILESC[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C19H23FN2O3/c1-13-12-22(5-4-19(13,24)16-2-6-25-7-3-16)18(23)15-8-14(11-21)9-17(20)10-15/h8-10,13,16,24H,2-7,12H2,1H3/t13-,19+/m1/s1
InChIKeyYNTSMZOLOARDMO-YJYMSZOUSA-N
XLogP2.34
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

4-[(4-Fluorophenyl)methyl]-9-(3-methylbenzoyl)-1-oxa-9-azaspiro[5.5]undecane
CID 124053246
3-{4-[(4-Methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile
CID 124053254
(3R*,4R*)-1-(2,4-difluorobenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72840549
2-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile
CID 72843827
(3R*,4R*)-1-(4-fluoro-3-methylbenzoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72850547
(4-Hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)[3-(trifluoromethyl)phenyl]methanone
CID 110203448
(2-Fluorophenyl)-(1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110203842
9-(4-Fluorobenzoyl)-1-oxa-9-azaspiro[5.5]undecane
CID 110203844
9-(3-Fluorobenzoyl)-1-oxa-9-azaspiro[5.5]undecane
CID 110203849
3-{4-[(4-Fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzonitrile
CID 124053247
3-{[4-(2-Methoxyethyl)piperidino]carbonyl}benzonitrile
CID 53150829
3-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}benzonitrile
CID 72910976

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile (CID 72899218) is 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile is C[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is YNTSMZOLOARDMO-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-13-12-22(5-4-19(13,24)16-2-6-25-7-3-16)18(23)15-8-14(11-21)9-17(20)10-15/h8-10,13,16,24H,2-7,12H2,1H3/t13-,19+/m1/s1.
What are the key properties of 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile?
3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 346.40 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 72899218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).