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

C20H15BrF3NO2 — CID 44597549

IUPAC(2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESCc1ccc([C@H]2C[C@@](O)(C(F)(F)F)OC(c3ccc(Br)cc3)=C2C#N)cc1
InChIInChI=1S/C20H15BrF3NO2/c1-12-2-4-13(5-3-12)16-10-19(26,20(22,23)24)27-18(17(16)11-25)14-6-8-15(21)9-7-14/h2-9,16,26H,10H2,1H3/t16-,19+/m1/s1
InChIKeyOKGIHXWBAVUJLT-APWZRJJASA-N
MW438.24 g/mol
LogP5.45
Rot. Bonds2

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

(2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile (PubChem CID 44597549) has the molecular formula C20H15BrF3NO2 and a molecular weight of 438.24 g/mol. Its IUPAC name is (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
PubChem CID44597549
Molecular FormulaC20H15BrF3NO2
Molecular Weight438.24 g/mol
Exact Mass437.02
IUPAC Name(2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESCc1ccc([C@H]2C[C@@](O)(C(F)(F)F)OC(c3ccc(Br)cc3)=C2C#N)cc1
InChIInChI=1S/C20H15BrF3NO2/c1-12-2-4-13(5-3-12)16-10-19(26,20(22,23)24)27-18(17(16)11-25)14-6-8-15(21)9-7-14/h2-9,16,26H,10H2,1H3/t16-,19+/m1/s1
InChIKeyOKGIHXWBAVUJLT-APWZRJJASA-N
XLogP5.45
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2-hydroxy-4,6-diphenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
CID 102170006
(2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
CID 139181282
2-hydroxy-5-(4-phenylphenyl)-2-(trifluoromethyl)-3H-furan-4-carbonitrile
CID 175287227
(2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile
CID 53242235
(2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 139182521
(2S,4R)-2-hydroxy-4-(4-methylphenyl)-6-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
CID 102170008
(2S,4R)-6-(4-fluorophenyl)-2-hydroxy-4-phenyl-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
CID 102170011
(2S,4R)-4,6-bis(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile
CID 102170012
(3R,4S)-4-(4-bromophenyl)-3-ethyl-2-hydroxy-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 101579200
(4S)-6-(4-bromophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 101878993
(4S)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-3,4-dihydro-2H-pyran-5-carbonitrile
CID 101878994
(4S)-4,6-bis(4-bromophenyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carbonitrile
CID 101878998

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The IUPAC name of (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile (CID 44597549) is (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile.
What is the SMILES notation for (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The canonical SMILES for (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile is Cc1ccc([C@H]2C[C@@](O)(C(F)(F)F)OC(c3ccc(Br)cc3)=C2C#N)cc1.
What is the InChIKey of (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
The InChIKey is OKGIHXWBAVUJLT-APWZRJJASA-N. The full InChI is InChI=1S/C20H15BrF3NO2/c1-12-2-4-13(5-3-12)16-10-19(26,20(22,23)24)27-18(17(16)11-25)14-6-8-15(21)9-7-14/h2-9,16,26H,10H2,1H3/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile?
(2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile has a molecular weight of 438.24 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-(4-bromophenyl)-2-hydroxy-4-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydropyran-5-carbonitrile is sourced from PubChem (CID 44597549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).