N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C33H39F6N3O2 — CID 129211986

IUPACN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC=CCC1(CC=C)CC2C(C3C=CC(C)=CC3C)N(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1=O
InChIInChI=1S/C33H39F6N3O2/c1-7-11-31(12-8-2)19-27-28(26-10-9-20(3)15-21(26)4)42(14-13-41(27)29(31)43)30(44)40(6)22(5)23-16-24(32(34,35)36)18-25(17-23)33(37,38)39/h7-10,15-18,21-22,26-28H,1-2,11-14,19H2,3-6H3/t21?,22-,26?,27?,28?/m1/s1
InChIKeyBDOZCWULQYXDRD-VTQGGRIBSA-N
MW623.68 g/mol
LogP8.03
Rot. Bonds7

About N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 129211986) has the molecular formula C33H39F6N3O2 and a molecular weight of 623.68 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID129211986
Molecular FormulaC33H39F6N3O2
Molecular Weight623.68 g/mol
Exact Mass623.29
IUPAC NameN-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC=CCC1(CC=C)CC2C(C3C=CC(C)=CC3C)N(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1=O
InChIInChI=1S/C33H39F6N3O2/c1-7-11-31(12-8-2)19-27-28(26-10-9-20(3)15-21(26)4)42(14-13-41(27)29(31)43)30(44)40(6)22(5)23-16-24(32(34,35)36)18-25(17-23)33(37,38)39/h7-10,15-18,21-22,26-28H,1-2,11-14,19H2,3-6H3/t21?,22-,26?,27?,28?/m1/s1
InChIKeyBDOZCWULQYXDRD-VTQGGRIBSA-N
XLogP8.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-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 123543450
(1S)-N-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-1-(4-fluoro-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 122416494
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(2,5-dimethylphenyl)-7,7-bis(2-hydroxyethyl)-N-methyl-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123999525
(1S,8aS)-1-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-N-[(1R)-1-[3-propan-2-yl-5-(trifluoromethyl)phenyl]ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 129212008
(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
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methylpiperidine-1-carboxamide
CID 89088714
N-methyl-1-(2-methylphenyl)-N-[[4-methyl-6-(trifluoromethyl)-2-pyridinyl]methyl]-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123218701
tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 121482917
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4-hydroxy-2-methylphenyl)-N-methyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123315618
(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(2-methylphenyl)piperidine-1-carboxamide
CID 142832462
N-methyl-1-(2-methylthiophen-3-yl)-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123521563
(1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 11691801

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 129211986) is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is C=CCC1(CC=C)CC2C(C3C=CC(C)=CC3C)N(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1=O.
What is the InChIKey of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is BDOZCWULQYXDRD-VTQGGRIBSA-N. The full InChI is InChI=1S/C33H39F6N3O2/c1-7-11-31(12-8-2)19-27-28(26-10-9-20(3)15-21(26)4)42(14-13-41(27)29(31)43)30(44)40(6)22(5)23-16-24(32(34,35)36)18-25(17-23)33(37,38)39/h7-10,15-18,21-22,26-28H,1-2,11-14,19H2,3-6H3/t21?,22-,26?,27?,28?/m1/s1.
What are the key properties of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-N-methyl-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 129211986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).