[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C16H23F3N4O2 — CID 134710494

IUPAC[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)c3cc(C(F)(F)F)nn3C)CCN12
InChIInChI=1S/C16H23F3N4O2/c1-3-4-11-9-25-10-12-8-22(5-6-23(11)12)15(24)13-7-14(16(17,18)19)20-21(13)2/h7,11-12H,3-6,8-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyDHMDZMYJDBLRNT-NWDGAFQWSA-N
MW360.38 g/mol
LogP1.76
Rot. Bonds3

About [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 134710494) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID134710494
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCCC[C@H]1COC[C@H]2CN(C(=O)c3cc(C(F)(F)F)nn3C)CCN12
InChIInChI=1S/C16H23F3N4O2/c1-3-4-11-9-25-10-12-8-22(5-6-23(11)12)15(24)13-7-14(16(17,18)19)20-21(13)2/h7,11-12H,3-6,8-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyDHMDZMYJDBLRNT-NWDGAFQWSA-N
XLogP1.76
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone with MolForge

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Related Compounds

[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134703969
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 39891621
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1,3-benzothiazol-5-yl)methanone
CID 134706093
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(4-methoxyphenyl)ethanone
CID 134697866
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 72889190
(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 155493430
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-3-phenoxypropan-1-one
CID 134702400
1-[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(2-chlorophenoxy)ethanone
CID 134704984
3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97210801
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19478987
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 56904604

Frequently Asked Questions

What is the IUPAC name of [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 134710494) is [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is CCC[C@H]1COC[C@H]2CN(C(=O)c3cc(C(F)(F)F)nn3C)CCN12.
What is the InChIKey of [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is DHMDZMYJDBLRNT-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-3-4-11-9-25-10-12-8-22(5-6-23(11)12)15(24)13-7-14(16(17,18)19)20-21(13)2/h7,11-12H,3-6,8-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 360.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 134710494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).