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

C31H40F3N3O4 — CID 71715427

IUPAC(1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCc1cc([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/C31H40F3N3O4/c1-5-22-16-23(18-24(17-22)31(32,33)34)21(3)35(4)29(41)37-13-12-36-26(27(37)25-9-7-6-8-20(25)2)19-30(10-14-38,11-15-39)28(36)40/h6-9,16-18,21,26-27,38-39H,5,10-15,19H2,1-4H3/t21-,26+,27+/m1/s1
InChIKeyYIXAQSULTHOIPQ-AIGMYPEUSA-N
MW575.67 g/mol
LogP5.10
Rot. Bonds8

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

(1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 71715427) has the molecular formula C31H40F3N3O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is (1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-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)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID71715427
Molecular FormulaC31H40F3N3O4
Molecular Weight575.67 g/mol
Exact Mass575.30
IUPAC Name(1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCCc1cc([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/C31H40F3N3O4/c1-5-22-16-23(18-24(17-22)31(32,33)34)21(3)35(4)29(41)37-13-12-36-26(27(37)25-9-7-6-8-20(25)2)19-30(10-14-38,11-15-39)28(36)40/h6-9,16-18,21,26-27,38-39H,5,10-15,19H2,1-4H3/t21-,26+,27+/m1/s1
InChIKeyYIXAQSULTHOIPQ-AIGMYPEUSA-N
XLogP5.10
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-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)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-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)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 71715427) is (1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-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)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-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)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CCc1cc([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)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is YIXAQSULTHOIPQ-AIGMYPEUSA-N. The full InChI is InChI=1S/C31H40F3N3O4/c1-5-22-16-23(18-24(17-22)31(32,33)34)21(3)35(4)29(41)37-13-12-36-26(27(37)25-9-7-6-8-20(25)2)19-30(10-14-38,11-15-39)28(36)40/h6-9,16-18,21,26-27,38-39H,5,10-15,19H2,1-4H3/t21-,26+,27+/m1/s1.
What are the key properties of (1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-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 575.67 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-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 71715427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).