[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone

C13H16F3N3O2 — CID 124591094

IUPAC[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
SMILESC[C@H]1CN(C(=O)c2ncccc2OCC(F)(F)F)CCN1
InChIInChI=1S/C13H16F3N3O2/c1-9-7-19(6-5-17-9)12(20)11-10(3-2-4-18-11)21-8-13(14,15)16/h2-4,9,17H,5-8H2,1H3/t9-/m0/s1
InChIKeyCDQVCVICJSPJLK-VIFPVBQESA-N
MW303.28 g/mol
LogP1.46
Rot. Bonds3

About [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone

[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone (PubChem CID 124591094) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
PubChem CID124591094
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
SMILESC[C@H]1CN(C(=O)c2ncccc2OCC(F)(F)F)CCN1
InChIInChI=1S/C13H16F3N3O2/c1-9-7-19(6-5-17-9)12(20)11-10(3-2-4-18-11)21-8-13(14,15)16/h2-4,9,17H,5-8H2,1H3/t9-/m0/s1
InChIKeyCDQVCVICJSPJLK-VIFPVBQESA-N
XLogP1.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-dimethylthiomorpholin-4-yl)-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 71974411
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 166227834
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
CID 120807882
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
CID 119661860
(1-benzyl-1,6-diazaspiro[3.3]heptan-6-yl)-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 138054995
(3-methylpiperazin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119578639
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124589394
1-(3-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103806956
(2,6-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428792
(3-ethyl-2-pyridinyl)-[3-(4-fluorophenyl)piperazin-1-yl]methanone
CID 155954977
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The IUPAC name of [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone (CID 124591094) is [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone is C[C@H]1CN(C(=O)c2ncccc2OCC(F)(F)F)CCN1.
What is the InChIKey of [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
The InChIKey is CDQVCVICJSPJLK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-9-7-19(6-5-17-9)12(20)11-10(3-2-4-18-11)21-8-13(14,15)16/h2-4,9,17H,5-8H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone?
[(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone has a molecular weight of 303.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperazin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 124591094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).