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

C25H28F3N3O2 — CID 118492040

IUPAC1-(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
SMILESCc1cc([C@@H](C)NC(=O)N2CCN3C(=O)CCC3C2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O2/c1-15-12-18(14-19(13-15)25(26,27)28)17(3)29-24(33)31-11-10-30-21(8-9-22(30)32)23(31)20-7-5-4-6-16(20)2/h4-7,12-14,17,21,23H,8-11H2,1-3H3,(H,29,33)/t17-,21?,23?/m1/s1
InChIKeyHGWHZVFLJBKENJ-OXYBSBDGSA-N
MW459.51 g/mol
LogP5.14
Rot. Bonds3

About 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

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 (PubChem CID 118492040) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID118492040
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name1-(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
SMILESCc1cc([C@@H](C)NC(=O)N2CCN3C(=O)CCC3C2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F3N3O2/c1-15-12-18(14-19(13-15)25(26,27)28)17(3)29-24(33)31-11-10-30-21(8-9-22(30)32)23(31)20-7-5-4-6-16(20)2/h4-7,12-14,17,21,23H,8-11H2,1-3H3,(H,29,33)/t17-,21?,23?/m1/s1
InChIKeyHGWHZVFLJBKENJ-OXYBSBDGSA-N
XLogP5.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 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

Orvepitant
CID 9852175
CID 10290124
CID 10290124
NK1 receptor antagonist 2
CID 24969015
CID 72203985
CID 72203985
(3S,6S,8aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydroindolizine-3-carboxamide
CID 23646362
(3R,4S)-N3-(3,5-bis(trifluoromethyl)benzyl)-N1-cyclohexyl-N3-methyl-4-phenylpyrrolidine-1,3-dicarboxamide
CID 44433787
(3S,4S)-4-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-N,4-N-dimethylpiperidine-1,4-dicarboxamide
CID 57397022
(3S,4S)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57398784
(3S,4S)-4-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 57403992
(R)-9-propyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11163458
(R)-9-isopropyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11175045
(3R,10bR)-3-methyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11185858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H](C)NC(=O)N2CCN3C(=O)CCC3C2c2ccccc2C)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is HGWHZVFLJBKENJ-OXYBSBDGSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-15-12-18(14-19(13-15)25(26,27)28)17(3)29-24(33)31-11-10-30-21(8-9-22(30)32)23(31)20-7-5-4-6-16(20)2/h4-7,12-14,17,21,23H,8-11H2,1-3H3,(H,29,33)/t17-,21?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 459.51 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118492040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).