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

C29H36F3N3O4 — CID 71715258

IUPAC(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cc(CN(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O4/c1-19-14-21(16-22(15-19)29(30,31)32)18-33(3)27(39)35-11-10-34-24(25(35)23-7-5-4-6-20(23)2)17-28(8-12-36,9-13-37)26(34)38/h4-7,14-16,24-25,36-37H,8-13,17-18H2,1-3H3/t24-,25-/m0/s1
InChIKeyVLPCRICXIFKCGO-DQEYMECFSA-N
MW547.62 g/mol
LogP4.28
Rot. Bonds7

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

(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 71715258) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-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-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID71715258
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cc(CN(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3N3O4/c1-19-14-21(16-22(15-19)29(30,31)32)18-33(3)27(39)35-11-10-34-24(25(35)23-7-5-4-6-20(23)2)17-28(8-12-36,9-13-37)26(34)38/h4-7,14-16,24-25,36-37H,8-13,17-18H2,1-3H3/t24-,25-/m0/s1
InChIKeyVLPCRICXIFKCGO-DQEYMECFSA-N
XLogP4.28
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-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-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-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-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 71715258) is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-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-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-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-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is Cc1cc(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-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is VLPCRICXIFKCGO-DQEYMECFSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-19-14-21(16-22(15-19)29(30,31)32)18-33(3)27(39)35-11-10-34-24(25(35)23-7-5-4-6-20(23)2)17-28(8-12-36,9-13-37)26(34)38/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-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 71715258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).