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

C33H35F6N3O2 — CID 123543450

IUPACN-[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
SMILESC=CCC1(CC=C)CC2C(c3ccccc3C)N(C(=O)N(C)C(C=C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1=O
InChIInChI=1S/C33H35F6N3O2/c1-6-13-31(14-7-2)20-27-28(25-12-10-9-11-21(25)4)42(16-15-41(27)29(31)43)30(44)40(5)26(8-3)22-17-23(32(34,35)36)19-24(18-22)33(37,38)39/h6-12,17-19,26-28H,1-3,13-16,20H2,4-5H3
InChIKeyQQNJBRCFENNDPK-UHFFFAOYSA-N
MW619.65 g/mol
LogP8.11
Rot. Bonds8

About 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

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 (PubChem CID 123543450) has the molecular formula C33H35F6N3O2 and a molecular weight of 619.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123543450
Molecular FormulaC33H35F6N3O2
Molecular Weight619.65 g/mol
Exact Mass619.26
IUPAC NameN-[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
SMILESC=CCC1(CC=C)CC2C(c3ccccc3C)N(C(=O)N(C)C(C=C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1=O
InChIInChI=1S/C33H35F6N3O2/c1-6-13-31(14-7-2)20-27-28(25-12-10-9-11-21(25)4)42(16-15-41(27)29(31)43)30(44)40(5)26(8-3)22-17-23(32(34,35)36)19-24(18-22)33(37,38)39/h6-12,17-19,26-28H,1-3,13-16,20H2,4-5H3
InChIKeyQQNJBRCFENNDPK-UHFFFAOYSA-N
XLogP8.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC1(CC=C)CC2C(c3ccccc3C)N(C(=O)N(C)C(C=C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2C1=O.
What is the InChIKey of 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?
The InChIKey is QQNJBRCFENNDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N3O2/c1-6-13-31(14-7-2)20-27-28(25-12-10-9-11-21(25)4)42(16-15-41(27)29(31)43)30(44)40(5)26(8-3)22-17-23(32(34,35)36)19-24(18-22)33(37,38)39/h6-12,17-19,26-28H,1-3,13-16,20H2,4-5H3.
What are the key properties of 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?
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 has a molecular weight of 619.65 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123543450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).