(1S,8aS)-N-[(1S)-1-[3-fluoro-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

C29H35F4N3O4 — CID 71715081

IUPAC(1S,8aS)-N-[(1S)-1-[3-fluoro-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
SMILESCc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F4N3O4/c1-18-6-4-5-7-23(18)25-24-17-28(8-12-37,9-13-38)26(39)35(24)10-11-36(25)27(40)34(3)19(2)20-14-21(29(31,32)33)16-22(30)15-20/h4-7,14-16,19,24-25,37-38H,8-13,17H2,1-3H3/t19-,24-,25-/m0/s1
InChIKeyHIFBGWPBXKURDI-LQGLAIQGSA-N
MW565.61 g/mol
LogP4.67
Rot. Bonds7

About (1S,8aS)-N-[(1S)-1-[3-fluoro-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-[(1S)-1-[3-fluoro-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 71715081) has the molecular formula C29H35F4N3O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is (1S,8aS)-N-[(1S)-1-[3-fluoro-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-[(1S)-1-[3-fluoro-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 CID71715081
Molecular FormulaC29H35F4N3O4
Molecular Weight565.61 g/mol
Exact Mass565.26
IUPAC Name(1S,8aS)-N-[(1S)-1-[3-fluoro-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
SMILESCc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F4N3O4/c1-18-6-4-5-7-23(18)25-24-17-28(8-12-37,9-13-38)26(39)35(24)10-11-36(25)27(40)34(3)19(2)20-14-21(29(31,32)33)16-22(30)15-20/h4-7,14-16,19,24-25,37-38H,8-13,17H2,1-3H3/t19-,24-,25-/m0/s1
InChIKeyHIFBGWPBXKURDI-LQGLAIQGSA-N
XLogP4.67
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8aS)-N-[(1S)-1-[3-fluoro-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-[(1S)-1-[3-fluoro-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-[(1S)-1-[3-fluoro-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 71715081) is (1S,8aS)-N-[(1S)-1-[3-fluoro-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-[(1S)-1-[3-fluoro-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-[(1S)-1-[3-fluoro-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 Cc1ccccc1[C@H]1[C@@H]2CC(CCO)(CCO)C(=O)N2CCN1C(=O)N(C)[C@@H](C)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-N-[(1S)-1-[3-fluoro-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 HIFBGWPBXKURDI-LQGLAIQGSA-N. The full InChI is InChI=1S/C29H35F4N3O4/c1-18-6-4-5-7-23(18)25-24-17-28(8-12-37,9-13-38)26(39)35(24)10-11-36(25)27(40)34(3)19(2)20-14-21(29(31,32)33)16-22(30)15-20/h4-7,14-16,19,24-25,37-38H,8-13,17H2,1-3H3/t19-,24-,25-/m0/s1.
What are the key properties of (1S,8aS)-N-[(1S)-1-[3-fluoro-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-[(1S)-1-[3-fluoro-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 565.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[(1S)-1-[3-fluoro-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 71715081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).