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

C26H27F6N3O3 — CID 123315618

About 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

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 (PubChem CID 123315618) has the molecular formula C26H27F6N3O3 and a molecular weight of 543.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123315618
• Molecular Formula: C26H27F6N3O3
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.20
• IUPAC Name: 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
• SMILES: Cc1cc(O)ccc1C1C2CCC(=O)N2CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H27F6N3O3/c1-14-10-19(36)4-5-20(14)23-21-6-7-22(37)34(21)8-9-35(23)24(38)33(3)15(2)16-11-17(25(27,28)29)13-18(12-16)26(30,31)32/h4-5,10-13,15,21,23,36H,6-9H2,1-3H3
• InChIKey: GJRZKVJAENVGSB-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(O)ccc1C1C2CCC(=O)N2CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 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?

The InChIKey is GJRZKVJAENVGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N3O3/c1-14-10-19(36)4-5-20(14)23-21-6-7-22(37)34(21)8-9-35(23)24(38)33(3)15(2)16-11-17(25(27,28)29)13-18(12-16)26(30,31)32/h4-5,10-13,15,21,23,36H,6-9H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 543.51 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123315618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).