2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide

C23H23F3N2O3 — CID 170763318

IUPAC2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
SMILESCc1cc(OCC(=O)N(C)C)cc(=O)n1[C@@H](c1ccc(C#CC2CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3N2O3/c1-15-12-19(31-14-21(30)27(2)3)13-20(29)28(15)22(23(24,25)26)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-13,16,22H,4-5,14H2,1-3H3/t22-/m0/s1
InChIKeyYCZAQGXVICVJBK-QFIPXVFZSA-N
MW432.44 g/mol
LogP3.54
Rot. Bonds5

About 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide

2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide (PubChem CID 170763318) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
PubChem CID170763318
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
SMILESCc1cc(OCC(=O)N(C)C)cc(=O)n1[C@@H](c1ccc(C#CC2CC2)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3N2O3/c1-15-12-19(31-14-21(30)27(2)3)13-20(29)28(15)22(23(24,25)26)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-13,16,22H,4-5,14H2,1-3H3/t22-/m0/s1
InChIKeyYCZAQGXVICVJBK-QFIPXVFZSA-N
XLogP3.54
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide (CID 170763318) is 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide is Cc1cc(OCC(=O)N(C)C)cc(=O)n1[C@@H](c1ccc(C#CC2CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide?
The InChIKey is YCZAQGXVICVJBK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-15-12-19(31-14-21(30)27(2)3)13-20(29)28(15)22(23(24,25)26)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-13,16,22H,4-5,14H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide?
2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide has a molecular weight of 432.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 170763318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).