N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

C24H28F3N3O2S — CID 123521563

IUPACN-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cc(C(C)N(C)C(=O)N2CCN3C(=O)CCC3C2c2ccsc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N3O2S/c1-14-11-17(13-18(12-14)24(25,26)27)15(2)28(4)23(32)30-9-8-29-20(5-6-21(29)31)22(30)19-7-10-33-16(19)3/h7,10-13,15,20,22H,5-6,8-9H2,1-4H3
InChIKeyFQQCDOODSYPOPO-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.54
Rot. Bonds3

About N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 123521563) has the molecular formula C24H28F3N3O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID123521563
Molecular FormulaC24H28F3N3O2S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC NameN-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cc(C(C)N(C)C(=O)N2CCN3C(=O)CCC3C2c2ccsc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N3O2S/c1-14-11-17(13-18(12-14)24(25,26)27)15(2)28(4)23(32)30-9-8-29-20(5-6-21(29)31)22(30)19-7-10-33-16(19)3/h7,10-13,15,20,22H,5-6,8-9H2,1-4H3
InChIKeyFQQCDOODSYPOPO-UHFFFAOYSA-N
XLogP5.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4-hydroxy-2-methylphenyl)-N-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123315618
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 121482972
1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118492040
7-(hydroxymethyl)-N-methyl-1-(2-methylphenyl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156747
1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118492005
(1S,8aS)-1-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 129212008
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(2,5-dimethylphenyl)-7,7-bis(2-hydroxyethyl)-N-methyl-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123999525
(1S,8aS)-N-[(1R)-1-[3-(1,1-difluoroethyl)-5-methylphenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxospiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,4'-oxane]-2-carboxamide
CID 162592453
(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10290124
(1S,8aS)-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxy-N-methyl-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 129212013
(1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 122416494
(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(2-methylphenyl)piperidine-1-carboxamide
CID 142832462

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (CID 123521563) is N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is Cc1cc(C(C)N(C)C(=O)N2CCN3C(=O)CCC3C2c2ccsc2C)cc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is FQQCDOODSYPOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2S/c1-14-11-17(13-18(12-14)24(25,26)27)15(2)28(4)23(32)30-9-8-29-20(5-6-21(29)31)22(30)19-7-10-33-16(19)3/h7,10-13,15,20,22H,5-6,8-9H2,1-4H3.
What are the key properties of N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 123521563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).