1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one

C38H36ClFN6O2 — CID 159333721

IUPAC1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3cccc(Cl)c3)cn2)CC1(C)C.CN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)CC1(C)C
InChIInChI=1S/C19H18ClN3O.C19H18FN3O/c2*1-19(2)13-23(18(24)22(19)3)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h2*4-6,9-12H,13H2,1-3H3
InChIKeyLFGMUCDJJMKLJM-UHFFFAOYSA-N
MW663.20 g/mol
LogP7.06
Rot. Bonds2

About 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one

1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one (PubChem CID 159333721) has the molecular formula C38H36ClFN6O2 and a molecular weight of 663.20 g/mol. Its IUPAC name is 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one.

Molecular Properties

Compound Name1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one
PubChem CID159333721
Molecular FormulaC38H36ClFN6O2
Molecular Weight663.20 g/mol
Exact Mass662.26
IUPAC Name1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one
SMILESCN1C(=O)N(c2ccc(C#Cc3cccc(Cl)c3)cn2)CC1(C)C.CN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)CC1(C)C
InChIInChI=1S/C19H18ClN3O.C19H18FN3O/c2*1-19(2)13-23(18(24)22(19)3)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h2*4-6,9-12H,13H2,1-3H3
InChIKeyLFGMUCDJJMKLJM-UHFFFAOYSA-N
XLogP7.06
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.20
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one with MolForge

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Related Compounds

6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
CID 53494298
6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one;6-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
CID 160777512
1-[3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one
CID 53494162
3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
CID 70925537
3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one;3-[5-[2-(4-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
CID 159560740
4-cyclopropyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one;2-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
CID 67461945
5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
CID 53493228
N-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 122583312
5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 53494573
(3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one
CID 70925642
(3S,3aR,6aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
CID 70925641

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one?
The IUPAC name of 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one (CID 159333721) is 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one.
What is the SMILES notation for 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one?
The canonical SMILES for 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one is CN1C(=O)N(c2ccc(C#Cc3cccc(Cl)c3)cn2)CC1(C)C.CN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)CC1(C)C.
What is the InChIKey of 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one?
The InChIKey is LFGMUCDJJMKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O.C19H18FN3O/c2*1-19(2)13-23(18(24)22(19)3)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h2*4-6,9-12H,13H2,1-3H3.
What are the key properties of 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one?
1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one has a molecular weight of 663.20 g/mol, XLogP of 7.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one is sourced from PubChem (CID 159333721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).