1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one

C20H18F3NO2 — CID 170763262

IUPAC1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one
SMILESCOc1cc(C)n(C(c2ccc(C#CC3CC3)cc2)C(F)(F)F)c(=O)c1
InChIInChI=1S/C20H18F3NO2/c1-13-11-17(26-2)12-18(25)24(13)19(20(21,22)23)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-12,14,19H,3-4H2,1-2H3
InChIKeyMJVOUUNVPIVAMD-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.08
Rot. Bonds3

About 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one

1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one (PubChem CID 170763262) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one
PubChem CID170763262
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one
SMILESCOc1cc(C)n(C(c2ccc(C#CC3CC3)cc2)C(F)(F)F)c(=O)c1
InChIInChI=1S/C20H18F3NO2/c1-13-11-17(26-2)12-18(25)24(13)19(20(21,22)23)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-12,14,19H,3-4H2,1-2H3
InChIKeyMJVOUUNVPIVAMD-UHFFFAOYSA-N
XLogP4.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one?
The IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one (CID 170763262) is 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one.
What is the SMILES notation for 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one?
The canonical SMILES for 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one is COc1cc(C)n(C(c2ccc(C#CC3CC3)cc2)C(F)(F)F)c(=O)c1.
What is the InChIKey of 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one?
The InChIKey is MJVOUUNVPIVAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-13-11-17(26-2)12-18(25)24(13)19(20(21,22)23)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-12,14,19H,3-4H2,1-2H3.
What are the key properties of 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one?
1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one has a molecular weight of 361.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-4-methoxy-6-methylpyridin-2-one is sourced from PubChem (CID 170763262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).