(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

C33H39F6N3O3 — CID 162596485

IUPAC(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC=CCC1(CC=C)C[C@H]2[C@H](c3ccc(OC)cc3C)N(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1O
InChIInChI=1S/C33H39F6N3O3/c1-7-11-31(12-8-2)19-27-28(26-10-9-25(45-6)15-20(26)3)42(14-13-41(27)29(31)43)30(44)40(5)21(4)22-16-23(32(34,35)36)18-24(17-22)33(37,38)39/h7-10,15-18,21,27-29,43H,1-2,11-14,19H2,3-6H3/t21-,27+,28+,29?/m1/s1
InChIKeyIDPWKIIAMYCUIK-BIOAKXFNSA-N
MW639.68 g/mol
LogP7.74
Rot. Bonds8

About (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 162596485) has the molecular formula C33H39F6N3O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID162596485
Molecular FormulaC33H39F6N3O3
Molecular Weight639.68 g/mol
Exact Mass639.29
IUPAC Name(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC=CCC1(CC=C)C[C@H]2[C@H](c3ccc(OC)cc3C)N(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1O
InChIInChI=1S/C33H39F6N3O3/c1-7-11-31(12-8-2)19-27-28(26-10-9-25(45-6)15-20(26)3)42(14-13-41(27)29(31)43)30(44)40(5)21(4)22-16-23(32(34,35)36)18-24(17-22)33(37,38)39/h7-10,15-18,21,27-29,43H,1-2,11-14,19H2,3-6H3/t21-,27+,28+,29?/m1/s1
InChIKeyIDPWKIIAMYCUIK-BIOAKXFNSA-N
XLogP7.74
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

(8aR)-2-[(4-methoxyphenyl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368633
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715082
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715257
(1S,8aS)-7,7-bis(2-hydroxyethyl)-N-[(1S)-2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 71715938
7,7-bis(2-hydroxyethyl)-N-[1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156636
7,7-bis(2-hydroxyethyl)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156723
7,7-bis(2-hydroxyethyl)-N-[2-hydroxy-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 78156972
(1S,8aS)-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-(2-methylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 89771118
(1S,8aS)-N-[(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(2-methylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 89771128
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7,7-bis(2-hydroxyethyl)-1-(4-methoxy-2-methylphenyl)-N-methyl-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 117910640
(1S,8aS)-7,7-diallyl-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-1-(4-methoxy-2-methylphenyl)-N-methyl-6-oxohexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
CID 117915698
(1S,8aS)-N-[(1R)-1-[3-ethyl-5-(trifluoromethyl)phenyl]ethyl]-1-(4-methoxy-2-methylphenyl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 117915702

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (CID 162596485) is (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is C=CCC1(CC=C)C[C@H]2[C@H](c3ccc(OC)cc3C)N(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1O.
What is the InChIKey of (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is IDPWKIIAMYCUIK-BIOAKXFNSA-N. The full InChI is InChI=1S/C33H39F6N3O3/c1-7-11-31(12-8-2)19-27-28(26-10-9-25(45-6)15-20(26)3)42(14-13-41(27)29(31)43)30(44)40(5)21(4)22-16-23(32(34,35)36)18-24(17-22)33(37,38)39/h7-10,15-18,21,27-29,43H,1-2,11-14,19H2,3-6H3/t21-,27+,28+,29?/m1/s1.
What are the key properties of (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
(1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 639.68 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-hydroxy-1-(4-methoxy-2-methylphenyl)-N-methyl-7,7-bis(prop-2-enyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 162596485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).