4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile

C23H27FN2 — CID 155933251

IUPAC4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile
SMILESCC(C)[C@@H]1[C@H](C)C[C@H](C)C(c2ccc(C#N)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C23H27FN2/c1-15(2)22-16(3)13-17(4)23(19-7-5-18(14-25)6-8-19)26(22)21-11-9-20(24)10-12-21/h5-12,15-17,22-23H,13H2,1-4H3/t16-,17+,22-,23?/m1/s1
InChIKeyCSISHFJGOGNZNO-UMJHRURXSA-N
MW350.48 g/mol
LogP5.95
Rot. Bonds3

About 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile

4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile (PubChem CID 155933251) has the molecular formula C23H27FN2 and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile
PubChem CID155933251
Molecular FormulaC23H27FN2
Molecular Weight350.48 g/mol
Exact Mass350.22
IUPAC Name4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile
SMILESCC(C)[C@@H]1[C@H](C)C[C@H](C)C(c2ccc(C#N)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C23H27FN2/c1-15(2)22-16(3)13-17(4)23(19-7-5-18(14-25)6-8-19)26(22)21-11-9-20(24)10-12-21/h5-12,15-17,22-23H,13H2,1-4H3/t16-,17+,22-,23?/m1/s1
InChIKeyCSISHFJGOGNZNO-UMJHRURXSA-N
XLogP5.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R,3aS,4R,8bR)-2-[(4-fluorophenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 101256540
4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-hydroxy-4-(4-methoxyphenyl)azetidin-1-yl]benzonitrile
CID 68546249
4-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)benzonitrile
CID 43558070
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
4-[(3R,3aR)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile;4-[(3R,3aS)-3-(4-fluorophenyl)-7-hydroxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]benzonitrile
CID 162123267
(3S,3aS)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 59429362
4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100662331
4-[4-(4-fluorophenyl)-3-(2-methylpropyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
CID 170421662
4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]benzonitrile
CID 18374574
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409
4-[(1S)-1-bromoethyl]sulfonylbenzonitrile
CID 69495064
4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile (CID 155933251) is 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile is CC(C)[C@@H]1[C@H](C)C[C@H](C)C(c2ccc(C#N)cc2)N1c1ccc(F)cc1.
What is the InChIKey of 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile?
The InChIKey is CSISHFJGOGNZNO-UMJHRURXSA-N. The full InChI is InChI=1S/C23H27FN2/c1-15(2)22-16(3)13-17(4)23(19-7-5-18(14-25)6-8-19)26(22)21-11-9-20(24)10-12-21/h5-12,15-17,22-23H,13H2,1-4H3/t16-,17+,22-,23?/m1/s1.
What are the key properties of 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile?
4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile has a molecular weight of 350.48 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,5R,6R)-1-(4-fluorophenyl)-3,5-dimethyl-6-propan-2-ylpiperidin-2-yl]benzonitrile is sourced from PubChem (CID 155933251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).