(1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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

C31H37F6N3O4 — CID 71715200

IUPAC(1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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
SMILESCCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCN2C(=O)C(CCO)(CCO)C[C@H]2[C@@H]1c1ccccc1C
InChIInChI=1S/C31H37F6N3O4/c1-4-24(20-15-21(30(32,33)34)17-22(16-20)31(35,36)37)38(3)28(44)40-12-11-39-25(26(40)23-8-6-5-7-19(23)2)18-29(9-13-41,10-14-42)27(39)43/h5-8,15-17,24-26,41-42H,4,9-14,18H2,1-3H3/t24?,25-,26-/m0/s1
InChIKeyFZIUZBFZOWJKQC-WIXBZOCESA-N
MW629.64 g/mol
LogP5.94
Rot. Bonds8

About (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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 71715200) has the molecular formula C31H37F6N3O4 and a molecular weight of 629.64 g/mol. Its IUPAC name is (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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 CID71715200
Molecular FormulaC31H37F6N3O4
Molecular Weight629.64 g/mol
Exact Mass629.27
IUPAC Name(1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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
SMILESCCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCN2C(=O)C(CCO)(CCO)C[C@H]2[C@@H]1c1ccccc1C
InChIInChI=1S/C31H37F6N3O4/c1-4-24(20-15-21(30(32,33)34)17-22(16-20)31(35,36)37)38(3)28(44)40-12-11-39-25(26(40)23-8-6-5-7-19(23)2)18-29(9-13-41,10-14-42)27(39)43/h5-8,15-17,24-26,41-42H,4,9-14,18H2,1-3H3/t24?,25-,26-/m0/s1
InChIKeyFZIUZBFZOWJKQC-WIXBZOCESA-N
XLogP5.94
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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 71715200) is (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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 CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCN2C(=O)C(CCO)(CCO)C[C@H]2[C@@H]1c1ccccc1C.
What is the InChIKey of (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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 FZIUZBFZOWJKQC-WIXBZOCESA-N. The full InChI is InChI=1S/C31H37F6N3O4/c1-4-24(20-15-21(30(32,33)34)17-22(16-20)31(35,36)37)38(3)28(44)40-12-11-39-25(26(40)23-8-6-5-7-19(23)2)18-29(9-13-41,10-14-42)27(39)43/h5-8,15-17,24-26,41-42H,4,9-14,18H2,1-3H3/t24?,25-,26-/m0/s1.
What are the key properties of (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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 629.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-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 71715200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).