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

C31H37F6N3O5 — CID 71715202

IUPAC(1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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(CCO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F6N3O5/c1-19-5-3-4-6-23(19)26-25-18-29(8-13-42,9-14-43)27(44)39(25)10-11-40(26)28(45)38(2)24(7-12-41)20-15-21(30(32,33)34)17-22(16-20)31(35,36)37/h3-6,15-17,24-26,41-43H,7-14,18H2,1-2H3/t24?,25-,26-/m0/s1
InChIKeyCYTLMBNKUIAKNZ-WIXBZOCESA-N
MW645.64 g/mol
LogP4.92
Rot. Bonds9

About (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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]-3-hydroxypropyl]-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 71715202) has the molecular formula C31H37F6N3O5 and a molecular weight of 645.64 g/mol. Its IUPAC name is (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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]-3-hydroxypropyl]-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 CID71715202
Molecular FormulaC31H37F6N3O5
Molecular Weight645.64 g/mol
Exact Mass645.26
IUPAC Name(1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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(CCO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F6N3O5/c1-19-5-3-4-6-23(19)26-25-18-29(8-13-42,9-14-43)27(44)39(25)10-11-40(26)28(45)38(2)24(7-12-41)20-15-21(30(32,33)34)17-22(16-20)31(35,36)37/h3-6,15-17,24-26,41-43H,7-14,18H2,1-2H3/t24?,25-,26-/m0/s1
InChIKeyCYTLMBNKUIAKNZ-WIXBZOCESA-N
XLogP4.92
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.64
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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]-3-hydroxypropyl]-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]-3-hydroxypropyl]-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 71715202) is (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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]-3-hydroxypropyl]-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]-3-hydroxypropyl]-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(CCO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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 CYTLMBNKUIAKNZ-WIXBZOCESA-N. The full InChI is InChI=1S/C31H37F6N3O5/c1-19-5-3-4-6-23(19)26-25-18-29(8-13-42,9-14-43)27(44)39(25)10-11-40(26)28(45)38(2)24(7-12-41)20-15-21(30(32,33)34)17-22(16-20)31(35,36)37/h3-6,15-17,24-26,41-43H,7-14,18H2,1-2H3/t24?,25-,26-/m0/s1.
What are the key properties of (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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]-3-hydroxypropyl]-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 645.64 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-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 71715202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).