methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate

C22H15F3N2O2 — CID 58449399

IUPACmethyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-c2cc(C(F)(F)F)ccc2C#N)c1
InChIInChI=1S/C22H15F3N2O2/c1-13-3-6-20(27-12-13)16-7-15(8-17(9-16)21(28)29-2)19-10-18(22(23,24)25)5-4-14(19)11-26/h3-10,12H,1-2H3
InChIKeyQHQKALZTOYLJGW-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.40
Rot. Bonds3

About methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate

methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 58449399) has the molecular formula C22H15F3N2O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate
PubChem CID58449399
Molecular FormulaC22H15F3N2O2
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC Namemethyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-c2cc(C(F)(F)F)ccc2C#N)c1
InChIInChI=1S/C22H15F3N2O2/c1-13-3-6-20(27-12-13)16-7-15(8-17(9-16)21(28)29-2)19-10-18(22(23,24)25)5-4-14(19)11-26/h3-10,12H,1-2H3
InChIKeyQHQKALZTOYLJGW-UHFFFAOYSA-N
XLogP5.40
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate (CID 58449399) is methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate is COC(=O)c1cc(-c2ccc(C)cn2)cc(-c2cc(C(F)(F)F)ccc2C#N)c1.
What is the InChIKey of methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is QHQKALZTOYLJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2/c1-13-3-6-20(27-12-13)16-7-15(8-17(9-16)21(28)29-2)19-10-18(22(23,24)25)5-4-14(19)11-26/h3-10,12H,1-2H3.
What are the key properties of methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate?
methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 396.37 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 58449399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).