[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C16H19FN4O3 — CID 128982591

IUPAC[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN4O3/c1-23-10-13-7-14(24-2)9-20(13)16(22)15-8-18-21(19-15)12-5-3-11(17)4-6-12/h3-6,8,13-14H,7,9-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyPQTQILVASSXRCU-UONOGXRCSA-N
MW334.35 g/mol
LogP1.28
Rot. Bonds5

About [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128982591) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128982591
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN4O3/c1-23-10-13-7-14(24-2)9-20(13)16(22)15-8-18-21(19-15)12-5-3-11(17)4-6-12/h3-6,8,13-14H,7,9-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyPQTQILVASSXRCU-UONOGXRCSA-N
XLogP1.28
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-bromo-2-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984373
(5-bromo-2-pyridinyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982509
1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113522
[2-(4-fluorophenyl)triazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650333
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 128982593
[1-(4-fluorophenyl)-4-hydroxypyrazol-3-yl]-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984863
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 128984337
3-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 128983177
[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 128984328
[2-(4-fluorophenyl)triazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 111435926
(3-bromo-4-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984375
(4-fluoro-3-methoxyphenyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982637

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 128982591) is [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1C[C@@H](OC)CN1C(=O)c1cnn(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PQTQILVASSXRCU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-23-10-13-7-14(24-2)9-20(13)16(22)15-8-18-21(19-15)12-5-3-11(17)4-6-12/h3-6,8,13-14H,7,9-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 334.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128982591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).