(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C29H36F3N3O5 — CID 71715257

IUPAC(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5/c1-19-6-4-5-7-23(19)25-24-17-28(8-12-36,9-13-37)26(38)34(24)10-11-35(25)27(39)33(2)18-20-14-21(29(30,31)32)16-22(15-20)40-3/h4-7,14-16,24-25,36-37H,8-13,17-18H2,1-3H3/t24-,25-/m0/s1
InChIKeyIPNPSXRXYXPIIP-DQEYMECFSA-N
MW563.62 g/mol
LogP3.98
Rot. Bonds8

About (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 71715257) 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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID71715257
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O5/c1-19-6-4-5-7-23(19)25-24-17-28(8-12-36,9-13-37)26(38)34(24)10-11-35(25)27(39)33(2)18-20-14-21(29(30,31)32)16-22(15-20)40-3/h4-7,14-16,24-25,36-37H,8-13,17-18H2,1-3H3/t24-,25-/m0/s1
InChIKeyIPNPSXRXYXPIIP-DQEYMECFSA-N
XLogP3.98
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 71715257) is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is COc1cc(CN(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is IPNPSXRXYXPIIP-DQEYMECFSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-19-6-4-5-7-23(19)25-24-17-28(8-12-36,9-13-37)26(38)34(24)10-11-35(25)27(39)33(2)18-20-14-21(29(30,31)32)16-22(15-20)40-3/h4-7,14-16,24-25,36-37H,8-13,17-18H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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 3.98, 8 rotatable bonds, 2 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-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-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 71715257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).