(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

C26H27F6N3O2 — CID 71680612

IUPAC(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CCC(=O)N2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O2/c1-15-6-4-5-7-20(15)23-21-8-9-22(36)34(21)10-11-35(23)24(37)33(3)16(2)17-12-18(25(27,28)29)14-19(13-17)26(30,31)32/h4-7,12-14,16,21,23H,8-11H2,1-3H3/t16-,21+,23+/m1/s1
InChIKeyZGHGDNKWCGBIOD-HNKPZJSLSA-N
MW527.51 g/mol
LogP6.19
Rot. Bonds3

About (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 71680612) has the molecular formula C26H27F6N3O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID71680612
Molecular FormulaC26H27F6N3O2
Molecular Weight527.51 g/mol
Exact Mass527.20
IUPAC Name(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CCC(=O)N2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O2/c1-15-6-4-5-7-20(15)23-21-8-9-22(36)34(21)10-11-35(23)24(37)33(3)16(2)17-12-18(25(27,28)29)14-19(13-17)26(30,31)32/h4-7,12-14,16,21,23H,8-11H2,1-3H3/t16-,21+,23+/m1/s1
InChIKeyZGHGDNKWCGBIOD-HNKPZJSLSA-N
XLogP6.19
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (CID 71680612) is (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is Cc1ccccc1[C@H]1[C@@H]2CCC(=O)N2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is ZGHGDNKWCGBIOD-HNKPZJSLSA-N. The full InChI is InChI=1S/C26H27F6N3O2/c1-15-6-4-5-7-20(15)23-21-8-9-22(36)34(21)10-11-35(23)24(37)33(3)16(2)17-12-18(25(27,28)29)14-19(13-17)26(30,31)32/h4-7,12-14,16,21,23H,8-11H2,1-3H3/t16-,21+,23+/m1/s1.
What are the key properties of (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 527.51 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 71680612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).