(9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide

C13H16F3N3O2S — CID 125423927

IUPAC(9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide
SMILESO=S1(=O)CCN2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1
InChIInChI=1S/C13H16F3N3O2S/c14-13(15,16)10-1-2-12(17-7-10)19-4-3-18-5-6-22(20,21)9-11(18)8-19/h1-2,7,11H,3-6,8-9H2/t11-/m1/s1
InChIKeyMRVPXYJXGXUJDA-LLVKDONJSA-N
MW335.35 g/mol
LogP1.02
Rot. Bonds1

About (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide

(9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide (PubChem CID 125423927) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide.

Molecular Properties

Compound Name(9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide
PubChem CID125423927
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name(9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide
SMILESO=S1(=O)CCN2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1
InChIInChI=1S/C13H16F3N3O2S/c14-13(15,16)10-1-2-12(17-7-10)19-4-3-18-5-6-22(20,21)9-11(18)8-19/h1-2,7,11H,3-6,8-9H2/t11-/m1/s1
InChIKeyMRVPXYJXGXUJDA-LLVKDONJSA-N
XLogP1.02
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide with MolForge

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Related Compounds

1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-amine;dihydrochloride
CID 91623900
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31393085
N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 42913954
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
CID 90744981
2-(3-pyrazol-1-ylpyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
CID 126946416
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
1-[(1-cyclopropylpiperidin-3-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 24876993
1-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]imidazolidin-2-one
CID 95590464
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603

Frequently Asked Questions

What is the IUPAC name of (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide?
The IUPAC name of (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide (CID 125423927) is (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide.
What is the SMILES notation for (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide?
The canonical SMILES for (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide is O=S1(=O)CCN2CCN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1.
What is the InChIKey of (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide?
The InChIKey is MRVPXYJXGXUJDA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c14-13(15,16)10-1-2-12(17-7-10)19-4-3-18-5-6-22(20,21)9-11(18)8-19/h1-2,7,11H,3-6,8-9H2/t11-/m1/s1.
What are the key properties of (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide?
(9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide has a molecular weight of 335.35 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-[5-(trifluoromethyl)-2-pyridinyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide is sourced from PubChem (CID 125423927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).