(8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C32H37F4N3O2 — CID 129211919

IUPAC(8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC=CCC1(CC=C)C[C@H]2C(c3ccc(F)cc3C)N(C(=O)N(C)[C@H](C)c3cc(C)cc(C(F)(F)F)c3)CCN2C1=O
InChIInChI=1S/C32H37F4N3O2/c1-7-11-31(12-8-2)19-27-28(26-10-9-25(33)17-21(26)4)39(14-13-38(27)29(31)40)30(41)37(6)22(5)23-15-20(3)16-24(18-23)32(34,35)36/h7-10,15-18,22,27-28H,1-2,11-14,19H2,3-6H3/t22-,27+,28?/m1/s1
InChIKeyHTQYYHZAPBUDHE-SOHAERORSA-N
MW571.66 g/mol
LogP7.37
Rot. Bonds7

About (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 129211919) has the molecular formula C32H37F4N3O2 and a molecular weight of 571.66 g/mol. Its IUPAC name is (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID129211919
Molecular FormulaC32H37F4N3O2
Molecular Weight571.66 g/mol
Exact Mass571.28
IUPAC Name(8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC=CCC1(CC=C)C[C@H]2C(c3ccc(F)cc3C)N(C(=O)N(C)[C@H](C)c3cc(C)cc(C(F)(F)F)c3)CCN2C1=O
InChIInChI=1S/C32H37F4N3O2/c1-7-11-31(12-8-2)19-27-28(26-10-9-25(33)17-21(26)4)39(14-13-38(27)29(31)40)30(41)37(6)22(5)23-15-20(3)16-24(18-23)32(34,35)36/h7-10,15-18,22,27-28H,1-2,11-14,19H2,3-6H3/t22-,27+,28?/m1/s1
InChIKeyHTQYYHZAPBUDHE-SOHAERORSA-N
XLogP7.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 129211919) is (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is C=CCC1(CC=C)C[C@H]2C(c3ccc(F)cc3C)N(C(=O)N(C)[C@H](C)c3cc(C)cc(C(F)(F)F)c3)CCN2C1=O.
What is the InChIKey of (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is HTQYYHZAPBUDHE-SOHAERORSA-N. The full InChI is InChI=1S/C32H37F4N3O2/c1-7-11-31(12-8-2)19-27-28(26-10-9-25(33)17-21(26)4)39(14-13-38(27)29(31)40)30(41)37(6)22(5)23-15-20(3)16-24(18-23)32(34,35)36/h7-10,15-18,22,27-28H,1-2,11-14,19H2,3-6H3/t22-,27+,28?/m1/s1.
What are the key properties of (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1-(4-fluoro-2-methylphenyl)-N-methyl-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 129211919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).