N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane

C29H27F4N3O2 — CID 143000722

IUPACN-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane
SMILESCC.Cc1nc(NC(=O)Cc2c(C)c(F)c(F)c(F)c2F)c(Cc2ccccc2)nc1-c1ccc(O)cc1
InChIInChI=1S/C27H21F4N3O2.C2H6/c1-14-19(23(29)25(31)24(30)22(14)28)13-21(36)34-27-20(12-16-6-4-3-5-7-16)33-26(15(2)32-27)17-8-10-18(35)11-9-17;1-2/h3-11,35H,12-13H2,1-2H3,(H,32,34,36);1-2H3
InChIKeyHPQQSSFNJOGVMY-UHFFFAOYSA-N
MW525.55 g/mol
LogP6.82
Rot. Bonds6

About N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane

N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane (PubChem CID 143000722) has the molecular formula C29H27F4N3O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane.

Molecular Properties

Compound NameN-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane
PubChem CID143000722
Molecular FormulaC29H27F4N3O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC NameN-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane
SMILESCC.Cc1nc(NC(=O)Cc2c(C)c(F)c(F)c(F)c2F)c(Cc2ccccc2)nc1-c1ccc(O)cc1
InChIInChI=1S/C27H21F4N3O2.C2H6/c1-14-19(23(29)25(31)24(30)22(14)28)13-21(36)34-27-20(12-16-6-4-3-5-7-16)33-26(15(2)32-27)17-8-10-18(35)11-9-17;1-2/h3-11,35H,12-13H2,1-2H3,(H,32,34,36);1-2H3
InChIKeyHPQQSSFNJOGVMY-UHFFFAOYSA-N
XLogP6.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.82
H-Bond Donors ≤ 52
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

(4Z,6E)-N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-6-chloronona-4,6-dienamide
CID 143000885
N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123596741
ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
CID 143000950
N-(3-benzyl-7-hydroxy-9H-indeno[1,2-b]pyrazin-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 140639402
N-(2-benzyl-8,10-dihydroxy-5,6-dihydrobenzo[f]quinoxalin-3-yl)-2-(4-hydroxyphenyl)acetamide
CID 136863038
N-(3-benzyl-7-hydroxy-9H-indeno[1,2-b]pyrazin-2-yl)-3-methylbutanamide
CID 136625072
N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 137035124
N-(3-benzyl-7-hydroxy-9H-indeno[1,2-b]pyrazin-2-yl)-3-phenylpropanamide
CID 140639333
N-(2-ethyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123608733
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24524482
N-(2-benzyl-8-oxo-1H-benzo[f]quinoxalin-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123950404
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 19183929

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane?
The IUPAC name of N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane (CID 143000722) is N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane.
What is the SMILES notation for N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane?
The canonical SMILES for N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane is CC.Cc1nc(NC(=O)Cc2c(C)c(F)c(F)c(F)c2F)c(Cc2ccccc2)nc1-c1ccc(O)cc1.
What is the InChIKey of N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane?
The InChIKey is HPQQSSFNJOGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O2.C2H6/c1-14-19(23(29)25(31)24(30)22(14)28)13-21(36)34-27-20(12-16-6-4-3-5-7-16)33-26(15(2)32-27)17-8-10-18(35)11-9-17;1-2/h3-11,35H,12-13H2,1-2H3,(H,32,34,36);1-2H3.
What are the key properties of N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane?
N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane has a molecular weight of 525.55 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane is sourced from PubChem (CID 143000722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).