ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide

C30H29F4N3O2 — CID 143000950

IUPACethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
SMILESCC.Cc1c(F)c(F)c(F)c(F)c1CC(=O)N(C)c1ncc(-c2ccc(O)cc2)nc1CCc1ccccc1
InChIInChI=1S/C28H23F4N3O2.C2H6/c1-16-20(25(30)27(32)26(31)24(16)29)14-23(37)35(2)28-21(13-8-17-6-4-3-5-7-17)34-22(15-33-28)18-9-11-19(36)12-10-18;1-2/h3-7,9-12,15,36H,8,13-14H2,1-2H3;1-2H3
InChIKeyJRWJPLAZEZOHHV-UHFFFAOYSA-N
MW539.57 g/mol
LogP6.73
Rot. Bonds7

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

ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide (PubChem CID 143000950) has the molecular formula C30H29F4N3O2 and a molecular weight of 539.57 g/mol. Its IUPAC name is ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide.

Molecular Properties

Compound Nameethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
PubChem CID143000950
Molecular FormulaC30H29F4N3O2
Molecular Weight539.57 g/mol
Exact Mass539.22
IUPAC Nameethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
SMILESCC.Cc1c(F)c(F)c(F)c(F)c1CC(=O)N(C)c1ncc(-c2ccc(O)cc2)nc1CCc1ccccc1
InChIInChI=1S/C28H23F4N3O2.C2H6/c1-16-20(25(30)27(32)26(31)24(16)29)14-23(37)35(2)28-21(13-8-17-6-4-3-5-7-17)34-22(15-33-28)18-9-11-19(36)12-10-18;1-2/h3-7,9-12,15,36H,8,13-14H2,1-2H3;1-2H3
InChIKeyJRWJPLAZEZOHHV-UHFFFAOYSA-N
XLogP6.73
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 56.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide?
The IUPAC name of ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide (CID 143000950) is ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide.
What is the SMILES notation for ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide?
The canonical SMILES for ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide is CC.Cc1c(F)c(F)c(F)c(F)c1CC(=O)N(C)c1ncc(-c2ccc(O)cc2)nc1CCc1ccccc1.
What is the InChIKey of ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide?
The InChIKey is JRWJPLAZEZOHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O2.C2H6/c1-16-20(25(30)27(32)26(31)24(16)29)14-23(37)35(2)28-21(13-8-17-6-4-3-5-7-17)34-22(15-33-28)18-9-11-19(36)12-10-18;1-2/h3-7,9-12,15,36H,8,13-14H2,1-2H3;1-2H3.
What are the key properties of ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide?
ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide has a molecular weight of 539.57 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-(4-hydroxyphenyl)-3-(2-phenylethyl)pyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide is sourced from PubChem (CID 143000950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).