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

C30H35F3N4O2 — CID 123218701

IUPACN-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
SMILESC=CCC1(CC=C)CC2C(c3ccccc3C)N(C(=O)N(C)Cc3cc(C)cc(C(F)(F)F)n3)CCN2C1=O
InChIInChI=1S/C30H35F3N4O2/c1-6-12-29(13-7-2)18-24-26(23-11-9-8-10-21(23)4)37(15-14-36(24)27(29)38)28(39)35(5)19-22-16-20(3)17-25(34-22)30(31,32)33/h6-11,16-17,24,26H,1-2,12-15,18-19H2,3-5H3
InChIKeyYYMAFOSVFZCFIU-UHFFFAOYSA-N
MW540.63 g/mol
LogP6.07
Rot. Bonds7

About 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

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 (PubChem CID 123218701) has the molecular formula C30H35F3N4O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID123218701
Molecular FormulaC30H35F3N4O2
Molecular Weight540.63 g/mol
Exact Mass540.27
IUPAC NameN-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
SMILESC=CCC1(CC=C)CC2C(c3ccccc3C)N(C(=O)N(C)Cc3cc(C)cc(C(F)(F)F)n3)CCN2C1=O
InChIInChI=1S/C30H35F3N4O2/c1-6-12-29(13-7-2)18-24-26(23-11-9-8-10-21(23)4)37(15-14-36(24)27(29)38)28(39)35(5)19-22-16-20(3)17-25(34-22)30(31,32)33/h6-11,16-17,24,26H,1-2,12-15,18-19H2,3-5H3
InChIKeyYYMAFOSVFZCFIU-UHFFFAOYSA-N
XLogP6.07
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC1(CC=C)CC2C(c3ccccc3C)N(C(=O)N(C)Cc3cc(C)cc(C(F)(F)F)n3)CCN2C1=O.
What is the InChIKey of 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?
The InChIKey is YYMAFOSVFZCFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O2/c1-6-12-29(13-7-2)18-24-26(23-11-9-8-10-21(23)4)37(15-14-36(24)27(29)38)28(39)35(5)19-22-16-20(3)17-25(34-22)30(31,32)33/h6-11,16-17,24,26H,1-2,12-15,18-19H2,3-5H3.
What are the key properties of 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?
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 has a molecular weight of 540.63 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123218701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).