1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C15H17FN4O — CID 94106624

IUPAC1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCC[C@@H]1Cc1cccc(F)c1
InChIInChI=1S/C15H17FN4O/c16-13-4-1-3-12(7-13)8-14-5-2-6-20(14)15(21)9-19-11-17-10-18-19/h1,3-4,7,10-11,14H,2,5-6,8-9H2/t14-/m1/s1
InChIKeyRTOYYJGQIQVMAD-CQSZACIVSA-N
MW288.33 g/mol
LogP1.65
Rot. Bonds4

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

1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 94106624) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID94106624
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCC[C@@H]1Cc1cccc(F)c1
InChIInChI=1S/C15H17FN4O/c16-13-4-1-3-12(7-13)8-14-5-2-6-20(14)15(21)9-19-11-17-10-18-19/h1,3-4,7,10-11,14H,2,5-6,8-9H2/t14-/m1/s1
InChIKeyRTOYYJGQIQVMAD-CQSZACIVSA-N
XLogP1.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539
2-[2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 94106765
1-[2-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
CID 124609289
2-[2-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 94106766
1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 55808363
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]pentan-1-one;hydrochloride
CID 120560785
1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 47079509
(3-ethyl-1-methylpyrazol-5-yl)-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 136558207
N-[(3-fluorophenyl)methyl]-N-methyl-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95609763
3-(4-chlorophenoxy)-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 55805134
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120589509

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 94106624) is 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCC[C@@H]1Cc1cccc(F)c1.
What is the InChIKey of 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is RTOYYJGQIQVMAD-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17FN4O/c16-13-4-1-3-12(7-13)8-14-5-2-6-20(14)15(21)9-19-11-17-10-18-19/h1,3-4,7,10-11,14H,2,5-6,8-9H2/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 288.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 94106624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).