(2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile

C20H16F3NO2 — CID 102170008

IUPAC(2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESCc1ccc([C@H]2C[C@@](O)(C(F)(F)F)OC(c3ccccc3)=C2C#N)cc1
InChIInChI=1S/C20H16F3NO2/c1-13-7-9-14(10-8-13)16-11-19(25,20(21,22)23)26-18(17(16)12-24)15-5-3-2-4-6-15/h2-10,16,25H,11H2,1H3/t16-,19+/m1/s1
InChIKeyNESHUAWHJSYLQD-APWZRJJASA-N
MW359.35 g/mol
LogP4.68
Rot. Bonds2

About (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile

(2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile (PubChem CID 102170008) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
PubChem CID102170008
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name(2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESCc1ccc([C@H]2C[C@@](O)(C(F)(F)F)OC(c3ccccc3)=C2C#N)cc1
InChIInChI=1S/C20H16F3NO2/c1-13-7-9-14(10-8-13)16-11-19(25,20(21,22)23)26-18(17(16)12-24)15-5-3-2-4-6-15/h2-10,16,25H,11H2,1H3/t16-,19+/m1/s1
InChIKeyNESHUAWHJSYLQD-APWZRJJASA-N
XLogP4.68
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The IUPAC name of (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile (CID 102170008) is (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile.
What is the SMILES notation for (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The canonical SMILES for (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile is Cc1ccc([C@H]2C[C@@](O)(C(F)(F)F)OC(c3ccccc3)=C2C#N)cc1.
What is the InChIKey of (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The InChIKey is NESHUAWHJSYLQD-APWZRJJASA-N. The full InChI is InChI=1S/C20H16F3NO2/c1-13-7-9-14(10-8-13)16-11-19(25,20(21,22)23)26-18(17(16)12-24)15-5-3-2-4-6-15/h2-10,16,25H,11H2,1H3/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
(2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile has a molecular weight of 359.35 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile is sourced from PubChem (CID 102170008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).