(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

C29H38F3N3O2 — CID 129212008

IUPAC(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
SMILESCC1=CC=CC([C@H]2[C@@H]3CCC(=O)N3CCN2C(=O)N(C)[C@H](C)c2cc(C(C)C)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C29H38F3N3O2/c1-17(2)21-14-22(16-23(15-21)29(30,31)32)20(5)33(6)28(37)35-13-12-34-25(10-11-26(34)36)27(35)24-9-7-8-18(3)19(24)4/h7-9,14-17,19-20,24-25,27H,10-13H2,1-6H3/t19?,20-,24?,25+,27+/m1/s1
InChIKeyWQBYCHWCQUUMAH-ZTHKAVAGSA-N
MW517.64 g/mol
LogP6.39
Rot. Bonds4

About (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

(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 (PubChem CID 129212008) has the molecular formula C29H38F3N3O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129212008
Molecular FormulaC29H38F3N3O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC Name(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
SMILESCC1=CC=CC([C@H]2[C@@H]3CCC(=O)N3CCN2C(=O)N(C)[C@H](C)c2cc(C(C)C)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C29H38F3N3O2/c1-17(2)21-14-22(16-23(15-21)29(30,31)32)20(5)33(6)28(37)35-13-12-34-25(10-11-26(34)36)27(35)24-9-7-8-18(3)19(24)4/h7-9,14-17,19-20,24-25,27H,10-13H2,1-6H3/t19?,20-,24?,25+,27+/m1/s1
InChIKeyWQBYCHWCQUUMAH-ZTHKAVAGSA-N
XLogP6.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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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-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
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
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 129211986
(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
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
(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
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
(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(2-methylphenyl)piperidine-1-carboxamide
CID 142832462
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methylpiperidine-1-carboxamide
CID 89088714
(2R,4S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 11319268
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC=CC([C@H]2[C@@H]3CCC(=O)N3CCN2C(=O)N(C)[C@H](C)c2cc(C(C)C)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of (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?
The InChIKey is WQBYCHWCQUUMAH-ZTHKAVAGSA-N. The full InChI is InChI=1S/C29H38F3N3O2/c1-17(2)21-14-22(16-23(15-21)29(30,31)32)20(5)33(6)28(37)35-13-12-34-25(10-11-26(34)36)27(35)24-9-7-8-18(3)19(24)4/h7-9,14-17,19-20,24-25,27H,10-13H2,1-6H3/t19?,20-,24?,25+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.64 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129212008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).