1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone

C24H28F3N3OS — CID 142385644

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone
SMILESC=S(=C)(Nc1ccc(C(F)(F)F)cc1)c1cccc(C(=O)N2CCN3CCCCC3C2)c1
InChIInChI=1S/C24H28F3N3OS/c1-32(2,28-20-11-9-19(10-12-20)24(25,26)27)22-8-5-6-18(16-22)23(31)30-15-14-29-13-4-3-7-21(29)17-30/h5-6,8-12,16,21,28H,1-4,7,13-15,17H2
InChIKeyHTPHFMNAAWMWOV-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.07
Rot. Bonds4

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone (PubChem CID 142385644) has the molecular formula C24H28F3N3OS and a molecular weight of 463.57 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone
PubChem CID142385644
Molecular FormulaC24H28F3N3OS
Molecular Weight463.57 g/mol
Exact Mass463.19
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone
SMILESC=S(=C)(Nc1ccc(C(F)(F)F)cc1)c1cccc(C(=O)N2CCN3CCCCC3C2)c1
InChIInChI=1S/C24H28F3N3OS/c1-32(2,28-20-11-9-19(10-12-20)24(25,26)27)22-8-5-6-18(16-22)23(31)30-15-14-29-13-4-3-7-21(29)17-30/h5-6,8-12,16,21,28H,1-4,7,13-15,17H2
InChIKeyHTPHFMNAAWMWOV-UHFFFAOYSA-N
XLogP5.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 46850987
3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,6-difluorophenyl)benzenesulfonamide
CID 46851142
3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide
CID 46851140
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
(4-cyclopentylpiperazin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55584059
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
N,N-diethyl-3-(3-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559058
phenyl-[4-[1-[3-[4-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 66839871
(3-ethynylphenyl)-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 42517260
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 57442744

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone (CID 142385644) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone is C=S(=C)(Nc1ccc(C(F)(F)F)cc1)c1cccc(C(=O)N2CCN3CCCCC3C2)c1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone?
The InChIKey is HTPHFMNAAWMWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3OS/c1-32(2,28-20-11-9-19(10-12-20)24(25,26)27)22-8-5-6-18(16-22)23(31)30-15-14-29-13-4-3-7-21(29)17-30/h5-6,8-12,16,21,28H,1-4,7,13-15,17H2.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone has a molecular weight of 463.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone is sourced from PubChem (CID 142385644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).