2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone

C14H14F2N4O2 — CID 126822746

IUPAC2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1C[C@@H](O)[C@H](n2ccnn2)C1
InChIInChI=1S/C14H14F2N4O2/c15-10-2-1-9(5-11(10)16)6-14(22)19-7-12(13(21)8-19)20-4-3-17-18-20/h1-5,12-13,21H,6-8H2/t12-,13-/m1/s1
InChIKeyJVRIGCGXWGZDHW-CHWSQXEVSA-N
MW308.29 g/mol
LogP0.54
Rot. Bonds3

About 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone

2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 126822746) has the molecular formula C14H14F2N4O2 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID126822746
Molecular FormulaC14H14F2N4O2
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1C[C@@H](O)[C@H](n2ccnn2)C1
InChIInChI=1S/C14H14F2N4O2/c15-10-2-1-9(5-11(10)16)6-14(22)19-7-12(13(21)8-19)20-4-3-17-18-20/h1-5,12-13,21H,6-8H2/t12-,13-/m1/s1
InChIKeyJVRIGCGXWGZDHW-CHWSQXEVSA-N
XLogP0.54
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 126825261
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 91814731
2-(4-methoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154692
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone
CID 102680281
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
CID 126825268
2-(3,4-difluorophenyl)-1-(4-hydroxy-1,2-oxazolidin-2-yl)ethanone
CID 112736716
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone;hydrochloride
CID 120747455
2-(3,4-difluorophenyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 136513871
1-[(3R,4R)-3-(4-acetylpiperazin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110108552
(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 121499061

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone (CID 126822746) is 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(F)c(F)c1)N1C[C@@H](O)[C@H](n2ccnn2)C1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JVRIGCGXWGZDHW-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H14F2N4O2/c15-10-2-1-9(5-11(10)16)6-14(22)19-7-12(13(21)8-19)20-4-3-17-18-20/h1-5,12-13,21H,6-8H2/t12-,13-/m1/s1.
What are the key properties of 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 308.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126822746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).