2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one

C17H19FN4O3 — CID 124616282

IUPAC2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC(=O)N2CCC[C@H]2CC(=O)c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H19FN4O3/c1-20-11-19-22(17(20)25)10-16(24)21-8-2-3-14(21)9-15(23)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1
InChIKeyDFCJLBNZFWRSJB-AWEZNQCLSA-N
MW346.36 g/mol
LogP0.98
Rot. Bonds5

About 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 124616282) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID124616282
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC(=O)N2CCC[C@H]2CC(=O)c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H19FN4O3/c1-20-11-19-22(17(20)25)10-16(24)21-8-2-3-14(21)9-15(23)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1
InChIKeyDFCJLBNZFWRSJB-AWEZNQCLSA-N
XLogP0.98
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 138017304
1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone
CID 124740123
3-(4-fluorophenyl)-1-[(2R)-2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]propan-1-one
CID 124592360
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
4-methyl-2-[2-[(2R,3S)-3-methyl-2-(4-methylphenyl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
CID 124615920
1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone
CID 124623314
2-[1-[2-(2,4-difluorophenyl)acetyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 84592445
1-(4-fluorophenyl)-2-[1-(5-hydroxypyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 119052252
1-(4-fluorophenyl)-2-[1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carbonyl)pyrrolidin-2-yl]ethanone
CID 128642802
2-(1-ethylsulfonylpyrrolidin-2-yl)-1-(4-fluorophenyl)ethanone
CID 75517519
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one (CID 124616282) is 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CC(=O)N2CCC[C@H]2CC(=O)c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is DFCJLBNZFWRSJB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-20-11-19-22(17(20)25)10-16(24)21-8-2-3-14(21)9-15(23)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 346.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 124616282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).