1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one

C24H27F3N2O2 — CID 170763272

IUPAC1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCC(N(C)C)C(F)(F)F)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H27F3N2O2/c1-16-13-21(31-15-22(28(3)4)24(25,26)27)14-23(30)29(16)17(2)20-11-9-19(10-12-20)8-7-18-5-6-18/h9-14,17-18,22H,5-6,15H2,1-4H3/t17-,22?/m1/s1
InChIKeyBBMKZHFIZYNSPS-PLEWWHCXSA-N
MW432.49 g/mol
LogP4.40
Rot. Bonds6

About 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one (PubChem CID 170763272) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one
PubChem CID170763272
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one
SMILESCc1cc(OCC(N(C)C)C(F)(F)F)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H27F3N2O2/c1-16-13-21(31-15-22(28(3)4)24(25,26)27)14-23(30)29(16)17(2)20-11-9-19(10-12-20)8-7-18-5-6-18/h9-14,17-18,22H,5-6,15H2,1-4H3/t17-,22?/m1/s1
InChIKeyBBMKZHFIZYNSPS-PLEWWHCXSA-N
XLogP4.40
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.40
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 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one (CID 170763272) is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one is Cc1cc(OCC(N(C)C)C(F)(F)F)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one?
The InChIKey is BBMKZHFIZYNSPS-PLEWWHCXSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-16-13-21(31-15-22(28(3)4)24(25,26)27)14-23(30)29(16)17(2)20-11-9-19(10-12-20)8-7-18-5-6-18/h9-14,17-18,22H,5-6,15H2,1-4H3/t17-,22?/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one?
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one has a molecular weight of 432.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 170763272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).