(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C29H36F3N3O5 — CID 71715937

IUPAC(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)[C@H](CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5/c1-19-6-3-4-9-22(19)25-23-17-28(10-14-36,11-15-37)26(39)34(23)12-13-35(25)27(40)33(2)24(18-38)20-7-5-8-21(16-20)29(30,31)32/h3-9,16,23-25,36-38H,10-15,17-18H2,1-2H3/t23-,24+,25-/m0/s1
InChIKeyWHQHRSLXOMMABS-GVAUOCQISA-N
MW563.62 g/mol
LogP3.51
Rot. Bonds8

About (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 71715937) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID71715937
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)[C@H](CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5/c1-19-6-3-4-9-22(19)25-23-17-28(10-14-36,11-15-37)26(39)34(23)12-13-35(25)27(40)33(2)24(18-38)20-7-5-8-21(16-20)29(30,31)32/h3-9,16,23-25,36-38H,10-15,17-18H2,1-2H3/t23-,24+,25-/m0/s1
InChIKeyWHQHRSLXOMMABS-GVAUOCQISA-N
XLogP3.51
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 71715937) is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is Cc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)[C@H](CO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is WHQHRSLXOMMABS-GVAUOCQISA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-19-6-3-4-9-22(19)25-23-17-28(10-14-36,11-15-37)26(39)34(23)12-13-35(25)27(40)33(2)24(18-38)20-7-5-8-21(16-20)29(30,31)32/h3-9,16,23-25,36-38H,10-15,17-18H2,1-2H3/t23-,24+,25-/m0/s1.
What are the key properties of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 71715937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).