6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

C21H15F3N2O3S — CID 67579700

IUPAC6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESCOc1cc(C(F)(F)F)c(-c2ccc(S(C)(=O)=O)cc2)cc1-c1ccc(C#N)cn1
InChIInChI=1S/C21H15F3N2O3S/c1-29-20-10-18(21(22,23)24)16(14-4-6-15(7-5-14)30(2,27)28)9-17(20)19-8-3-13(11-25)12-26-19/h3-10,12H,1-2H3
InChIKeyKFHMFRFRBYRAEV-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.72
Rot. Bonds4

About 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (PubChem CID 67579700) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
PubChem CID67579700
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESCOc1cc(C(F)(F)F)c(-c2ccc(S(C)(=O)=O)cc2)cc1-c1ccc(C#N)cn1
InChIInChI=1S/C21H15F3N2O3S/c1-29-20-10-18(21(22,23)24)16(14-4-6-15(7-5-14)30(2,27)28)9-17(20)19-8-3-13(11-25)12-26-19/h3-10,12H,1-2H3
InChIKeyKFHMFRFRBYRAEV-UHFFFAOYSA-N
XLogP4.72
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (CID 67579700) is 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is COc1cc(C(F)(F)F)c(-c2ccc(S(C)(=O)=O)cc2)cc1-c1ccc(C#N)cn1.
What is the InChIKey of 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is KFHMFRFRBYRAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c1-29-20-10-18(21(22,23)24)16(14-4-6-15(7-5-14)30(2,27)28)9-17(20)19-8-3-13(11-25)12-26-19/h3-10,12H,1-2H3.
What are the key properties of 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 432.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-5-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67579700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).