(1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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

C28H33ClF3N3O4 — CID 71715203

IUPAC(1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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
SMILESCc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33ClF3N3O4/c1-18-5-3-4-6-22(18)24-23-16-27(7-11-36,8-12-37)25(38)34(23)9-10-35(24)26(39)33(2)17-19-13-20(28(30,31)32)15-21(29)14-19/h3-6,13-15,23-24,36-37H,7-12,16-17H2,1-2H3/t23-,24-/m0/s1
InChIKeyABJNHXDJIOTRNJ-ZEQRLZLVSA-N
MW568.04 g/mol
LogP4.63
Rot. Bonds7

About (1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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 71715203) has the molecular formula C28H33ClF3N3O4 and a molecular weight of 568.04 g/mol. Its IUPAC name is (1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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 CID71715203
Molecular FormulaC28H33ClF3N3O4
Molecular Weight568.04 g/mol
Exact Mass567.21
IUPAC Name(1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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
SMILESCc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33ClF3N3O4/c1-18-5-3-4-6-22(18)24-23-16-27(7-11-36,8-12-37)25(38)34(23)9-10-35(24)26(39)33(2)17-19-13-20(28(30,31)32)15-21(29)14-19/h3-6,13-15,23-24,36-37H,7-12,16-17H2,1-2H3/t23-,24-/m0/s1
InChIKeyABJNHXDJIOTRNJ-ZEQRLZLVSA-N
XLogP4.63
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.04
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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 71715203) is (1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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 Cc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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 ABJNHXDJIOTRNJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H33ClF3N3O4/c1-18-5-3-4-6-22(18)24-23-16-27(7-11-36,8-12-37)25(38)34(23)9-10-35(24)26(39)33(2)17-19-13-20(28(30,31)32)15-21(29)14-19/h3-6,13-15,23-24,36-37H,7-12,16-17H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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 568.04 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-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 71715203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).