1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone

C16H17FN4O2 — CID 124740123

IUPAC1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone
SMILESCn1nncc1C(=O)N1CCC[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O2/c1-20-14(10-18-19-20)16(23)21-8-2-3-13(21)9-15(22)11-4-6-12(17)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3/t13-/m0/s1
InChIKeyUHTVRWSJGGNRMK-ZDUSSCGKSA-N
MW316.34 g/mol
LogP1.83
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone

1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone (PubChem CID 124740123) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone
PubChem CID124740123
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone
SMILESCn1nncc1C(=O)N1CCC[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O2/c1-20-14(10-18-19-20)16(23)21-8-2-3-13(21)9-15(22)11-4-6-12(17)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3/t13-/m0/s1
InChIKeyUHTVRWSJGGNRMK-ZDUSSCGKSA-N
XLogP1.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-2-[1-(5-hydroxypyridine-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 119052252
1-(4-fluorophenyl)-2-[(2S)-1-(4-methylthiadiazole-5-carbonyl)pyrrolidin-2-yl]ethanone
CID 124623314
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
(3-methyltriazol-4-yl)-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138016799
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100694661
3-(4-fluorophenyl)-1-[(2R)-2-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]pyrrolidin-1-yl]propan-1-one
CID 124592360
2-[2-[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 124616282
1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone
CID 124829655
2-[1-(4-fluoro-3-methoxybenzoyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75435113
1-(4-fluorophenyl)-2-[1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carbonyl)pyrrolidin-2-yl]ethanone
CID 128642802
(4-fluorophenyl)-(2-propylpyrrolidin-1-yl)methanone
CID 142034272
2-(1-ethylsulfonylpyrrolidin-2-yl)-1-(4-fluorophenyl)ethanone
CID 75517519

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone (CID 124740123) is 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone is Cn1nncc1C(=O)N1CCC[C@H]1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone?
The InChIKey is UHTVRWSJGGNRMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-20-14(10-18-19-20)16(23)21-8-2-3-13(21)9-15(22)11-4-6-12(17)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone?
1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone has a molecular weight of 316.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 124740123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).