[4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

C15H25FN6O — CID 124732745

IUPAC[4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCN(Cc2ncnn2CCF)CC1
InChIInChI=1S/C15H25FN6O/c1-19-5-2-3-13(19)15(23)21-9-7-20(8-10-21)11-14-17-12-18-22(14)6-4-16/h12-13H,2-11H2,1H3/t13-/m0/s1
InChIKeyJWRKXWUSRJZFDM-ZDUSSCGKSA-N
MW324.40 g/mol
LogP-0.01
Rot. Bonds5

About [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

[4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 124732745) has the molecular formula C15H25FN6O and a molecular weight of 324.40 g/mol. Its IUPAC name is [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
PubChem CID124732745
Molecular FormulaC15H25FN6O
Molecular Weight324.40 g/mol
Exact Mass324.21
IUPAC Name[4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
SMILESCN1CCC[C@H]1C(=O)N1CCN(Cc2ncnn2CCF)CC1
InChIInChI=1S/C15H25FN6O/c1-19-5-2-3-13(19)15(23)21-9-7-20(8-10-21)11-14-17-12-18-22(14)6-4-16/h12-13H,2-11H2,1H3/t13-/m0/s1
InChIKeyJWRKXWUSRJZFDM-ZDUSSCGKSA-N
XLogP-0.01
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 45803389
1-[2-(2-Methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 47138867
3-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 53577472
1-[3-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propyl]pyrrolidin-2-one
CID 53616637
N,4-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(2-oxopiperidin-1-yl)pentanamide
CID 71972493
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 72142813
[4-(4-Propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 53192618
1'-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 56880275
1-Pyrrolidin-1-yl-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 56781102
[1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 56795609
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 72123595
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 95779636

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (CID 124732745) is [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is CN1CCC[C@H]1C(=O)N1CCN(Cc2ncnn2CCF)CC1.
What is the InChIKey of [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is JWRKXWUSRJZFDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25FN6O/c1-19-5-2-3-13(19)15(23)21-9-7-20(8-10-21)11-14-17-12-18-22(14)6-4-16/h12-13H,2-11H2,1H3/t13-/m0/s1.
What are the key properties of [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?
[4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 324.40 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 124732745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).