N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide

C31H27F4N3O2 — CID 143000294

IUPACN-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide
SMILESCOc1ccc(-c2cnc(N(C)C(=O)Cc3c(F)c(F)c(F)c(F)c3C=C(C)C)c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C31H27F4N3O2/c1-18(2)14-22-23(28(33)30(35)29(34)27(22)32)16-26(39)38(3)31-24(15-19-8-6-5-7-9-19)37-25(17-36-31)20-10-12-21(40-4)13-11-20/h5-14,17H,15-16H2,1-4H3
InChIKeyNNJXFYFKTZIWRZ-UHFFFAOYSA-N
MW549.57 g/mol
LogP6.93
Rot. Bonds8

About N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide

N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide (PubChem CID 143000294) has the molecular formula C31H27F4N3O2 and a molecular weight of 549.57 g/mol. Its IUPAC name is N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide
PubChem CID143000294
Molecular FormulaC31H27F4N3O2
Molecular Weight549.57 g/mol
Exact Mass549.20
IUPAC NameN-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide
SMILESCOc1ccc(-c2cnc(N(C)C(=O)Cc3c(F)c(F)c(F)c(F)c3C=C(C)C)c(Cc3ccccc3)n2)cc1
InChIInChI=1S/C31H27F4N3O2/c1-18(2)14-22-23(28(33)30(35)29(34)27(22)32)16-26(39)38(3)31-24(15-19-8-6-5-7-9-19)37-25(17-36-31)20-10-12-21(40-4)13-11-20/h5-14,17H,15-16H2,1-4H3
InChIKeyNNJXFYFKTZIWRZ-UHFFFAOYSA-N
XLogP6.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
CID 143000950
ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
CID 143001043
3-benzyl-5-(4-methoxyphenyl)-2-methylpyrazine
CID 70899886
3-benzyl-5-(4-methoxyphenyl)pyrazin-2-amine;ethane
CID 153387650
N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123596741
4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide
CID 159526410
N-[3-(2-cyclohexylethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane
CID 143000147
N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane
CID 123158666
2-(3,4-difluorophenyl)-N-[5-(4-methoxyphenyl)-3-(2-methylprop-1-enyl)pyrazin-2-yl]acetamide
CID 143001294
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;[4-[6-benzyl-5-[bis(benzylsulfonyl)amino]pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-[bis(methylsulfonyl)amino]pyrazin-2-yl]phenyl] acetate;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide
CID 159419508
2-[[3-[(2-fluorophenyl)methyl]-5-phenylpyrazin-2-yl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 135364505

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide?
The IUPAC name of N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide (CID 143000294) is N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide.
What is the SMILES notation for N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide?
The canonical SMILES for N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide is COc1ccc(-c2cnc(N(C)C(=O)Cc3c(F)c(F)c(F)c(F)c3C=C(C)C)c(Cc3ccccc3)n2)cc1.
What is the InChIKey of N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide?
The InChIKey is NNJXFYFKTZIWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N3O2/c1-18(2)14-22-23(28(33)30(35)29(34)27(22)32)16-26(39)38(3)31-24(15-19-8-6-5-7-9-19)37-25(17-36-31)20-10-12-21(40-4)13-11-20/h5-14,17H,15-16H2,1-4H3.
What are the key properties of N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide?
N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide has a molecular weight of 549.57 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-(4-methoxyphenyl)pyrazin-2-yl]-N-methyl-2-[2,3,4,5-tetrafluoro-6-(2-methylprop-1-enyl)phenyl]acetamide is sourced from PubChem (CID 143000294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).