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

C40H30Br2F6N2O4 — CID 139181282

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.Cc1ccc([C@H]2C[C@@](O)(C(F)(F)F)OC(c3ccc(Br)cc3)=C2C#N)cc1
InChIInChI=1S/2C20H15BrF3NO2/c2*1-12-2-4-13(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*2-9,16,26H,10H2,1H3/t2*16-,19+/m11/s1
InChIKeyFWSFXGVGLMEKRB-RZZMEISCSA-N
MW876.49 g/mol
LogP10.89
Rot. Bonds4

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 139181282) has the molecular formula C40H30Br2F6N2O4 and a molecular weight of 876.49 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 CID139181282
Molecular FormulaC40H30Br2F6N2O4
Molecular Weight876.49 g/mol
Exact Mass874.05
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.Cc1ccc([C@H]2C[C@@](O)(C(F)(F)F)OC(c3ccc(Br)cc3)=C2C#N)cc1
InChIInChI=1S/2C20H15BrF3NO2/c2*1-12-2-4-13(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*2-9,16,26H,10H2,1H3/t2*16-,19+/m11/s1
InChIKeyFWSFXGVGLMEKRB-RZZMEISCSA-N
XLogP10.89
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.49
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 139181282) 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.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 FWSFXGVGLMEKRB-RZZMEISCSA-N. The full InChI is InChI=1S/2C20H15BrF3NO2/c2*1-12-2-4-13(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*2-9,16,26H,10H2,1H3/t2*16-,19+/m11/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 876.49 g/mol, XLogP of 10.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 139181282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).