(1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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

C29H35F4N3O5 — CID 71715079

IUPAC(1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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)[C@H](CO)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F4N3O5/c1-18-5-3-4-6-22(18)25-23-16-28(7-11-37,8-12-38)26(40)35(23)9-10-36(25)27(41)34(2)24(17-39)19-13-20(29(31,32)33)15-21(30)14-19/h3-6,13-15,23-25,37-39H,7-12,16-17H2,1-2H3/t23-,24+,25-/m0/s1
InChIKeyKTRPLOLSYZDWAY-GVAUOCQISA-N
MW581.61 g/mol
LogP3.65
Rot. Bonds8

About (1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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 71715079) has the molecular formula C29H35F4N3O5 and a molecular weight of 581.61 g/mol. Its IUPAC name is (1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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 CID71715079
Molecular FormulaC29H35F4N3O5
Molecular Weight581.61 g/mol
Exact Mass581.25
IUPAC Name(1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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)[C@H](CO)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F4N3O5/c1-18-5-3-4-6-22(18)25-23-16-28(7-11-37,8-12-38)26(40)35(23)9-10-36(25)27(41)34(2)24(17-39)19-13-20(29(31,32)33)15-21(30)14-19/h3-6,13-15,23-25,37-39H,7-12,16-17H2,1-2H3/t23-,24+,25-/m0/s1
InChIKeyKTRPLOLSYZDWAY-GVAUOCQISA-N
XLogP3.65
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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 71715079) is (1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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)[C@H](CO)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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 KTRPLOLSYZDWAY-GVAUOCQISA-N. The full InChI is InChI=1S/C29H35F4N3O5/c1-18-5-3-4-6-22(18)25-23-16-28(7-11-37,8-12-38)26(40)35(23)9-10-36(25)27(41)34(2)24(17-39)19-13-20(29(31,32)33)15-21(30)14-19/h3-6,13-15,23-25,37-39H,7-12,16-17H2,1-2H3/t23-,24+,25-/m0/s1.
What are the key properties of (1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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 581.61 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-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 71715079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).