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

C30H38F3N3O4 — CID 71715141

IUPAC(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cc([C@@H](C)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O4/c1-19-15-22(17-23(16-19)30(31,32)33)21(3)34(4)28(40)36-12-11-35-25(26(36)24-8-6-5-7-20(24)2)18-29(9-13-37,10-14-38)27(35)39/h5-8,15-17,21,25-26,37-38H,9-14,18H2,1-4H3/t21-,25+,26+/m1/s1
InChIKeyJFSWGDXXTOCXOH-NYMACZPPSA-N
MW561.65 g/mol
LogP4.84
Rot. Bonds7

About (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 71715141) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID71715141
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cc([C@@H](C)N(C)C(=O)N2CCN3C(=O)C(CCO)(CCO)C[C@H]3[C@@H]2c2ccccc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O4/c1-19-15-22(17-23(16-19)30(31,32)33)21(3)34(4)28(40)36-12-11-35-25(26(36)24-8-6-5-7-20(24)2)18-29(9-13-37,10-14-38)27(35)39/h5-8,15-17,21,25-26,37-38H,9-14,18H2,1-4H3/t21-,25+,26+/m1/s1
InChIKeyJFSWGDXXTOCXOH-NYMACZPPSA-N
XLogP4.84
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 71715141) is (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is Cc1cc([C@@H](C)N(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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is JFSWGDXXTOCXOH-NYMACZPPSA-N. The full InChI is InChI=1S/C30H38F3N3O4/c1-19-15-22(17-23(16-19)30(31,32)33)21(3)34(4)28(40)36-12-11-35-25(26(36)24-8-6-5-7-20(24)2)18-29(9-13-37,10-14-38)27(35)39/h5-8,15-17,21,25-26,37-38H,9-14,18H2,1-4H3/t21-,25+,26+/m1/s1.
What are the key properties of (1S,8aS)-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-N-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.84, 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-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 71715141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).