3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one

C24H26F3N3OS — CID 3625600

IUPAC3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
SMILESO=C(CCN1CCN2CCCCC2C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H26F3N3OS/c25-24(26,27)17-8-9-22-20(15-17)30(19-6-1-2-7-21(19)32-22)23(31)10-12-28-13-14-29-11-4-3-5-18(29)16-28/h1-2,6-9,15,18H,3-5,10-14,16H2
InChIKeyKAVQQYSUMOZNRQ-UHFFFAOYSA-N
MW461.55 g/mol
LogP5.39
Rot. Bonds3

About 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one (PubChem CID 3625600) has the molecular formula C24H26F3N3OS and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
PubChem CID3625600
Molecular FormulaC24H26F3N3OS
Molecular Weight461.55 g/mol
Exact Mass461.17
IUPAC Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
SMILESO=C(CCN1CCN2CCCCC2C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H26F3N3OS/c25-24(26,27)17-8-9-22-20(15-17)30(19-6-1-2-7-21(19)32-22)23(31)10-12-28-13-14-29-11-4-3-5-18(29)16-28/h1-2,6-9,15,18H,3-5,10-14,16H2
InChIKeyKAVQQYSUMOZNRQ-UHFFFAOYSA-N
XLogP5.39
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one 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

3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-chlorophenothiazin-10-yl)propan-1-one;bis((Z)-but-2-enedioic acid)
CID 131879772
7-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(2-chlorophenothiazin-10-yl)heptan-1-one
CID 7000397
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
2-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylsulfanyl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 10255103
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
2-(3-hydroxypiperidin-1-ium-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 5181005
10-[3-(4-cyclopropylpiperazin-1-yl)-2-methylpropyl]-2-(trifluoromethyl)phenothiazine
CID 154302343
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one?
The IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one (CID 3625600) is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one.
What is the SMILES notation for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one?
The canonical SMILES for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one is O=C(CCN1CCN2CCCCC2C1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one?
The InChIKey is KAVQQYSUMOZNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3OS/c25-24(26,27)17-8-9-22-20(15-17)30(19-6-1-2-7-21(19)32-22)23(31)10-12-28-13-14-29-11-4-3-5-18(29)16-28/h1-2,6-9,15,18H,3-5,10-14,16H2.
What are the key properties of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one?
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one has a molecular weight of 461.55 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one is sourced from PubChem (CID 3625600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).