ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide

C27H25F4N3O2S — CID 143001043

IUPACethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
SMILESCC.COc1ccc(-c2cnc(N(C)C(=O)Cc3c(C)c(F)c(F)c(F)c3F)c(-c3cccs3)n2)cc1
InChIInChI=1S/C25H19F4N3O2S.C2H6/c1-13-16(21(27)23(29)22(28)20(13)26)11-19(33)32(2)25-24(18-5-4-10-35-18)31-17(12-30-25)14-6-8-15(34-3)9-7-14;1-2/h4-10,12H,11H2,1-3H3;1-2H3
InChIKeyDAYCIBWPQRANHA-UHFFFAOYSA-N
MW531.58 g/mol
LogP6.98
Rot. Bonds6

About ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide

ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide (PubChem CID 143001043) has the molecular formula C27H25F4N3O2S and a molecular weight of 531.58 g/mol. Its IUPAC name is ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide.

Molecular Properties

Compound Nameethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
PubChem CID143001043
Molecular FormulaC27H25F4N3O2S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Nameethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide
SMILESCC.COc1ccc(-c2cnc(N(C)C(=O)Cc3c(C)c(F)c(F)c(F)c3F)c(-c3cccs3)n2)cc1
InChIInChI=1S/C25H19F4N3O2S.C2H6/c1-13-16(21(27)23(29)22(28)20(13)26)11-19(33)32(2)25-24(18-5-4-10-35-18)31-17(12-30-25)14-6-8-15(34-3)9-7-14;1-2/h4-10,12H,11H2,1-3H3;1-2H3
InChIKeyDAYCIBWPQRANHA-UHFFFAOYSA-N
XLogP6.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide?
The IUPAC name of ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide (CID 143001043) is ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide.
What is the SMILES notation for ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide?
The canonical SMILES for ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide is CC.COc1ccc(-c2cnc(N(C)C(=O)Cc3c(C)c(F)c(F)c(F)c3F)c(-c3cccs3)n2)cc1.
What is the InChIKey of ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide?
The InChIKey is DAYCIBWPQRANHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O2S.C2H6/c1-13-16(21(27)23(29)22(28)20(13)26)11-19(33)32(2)25-24(18-5-4-10-35-18)31-17(12-30-25)14-6-8-15(34-3)9-7-14;1-2/h4-10,12H,11H2,1-3H3;1-2H3.
What are the key properties of ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide?
ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide has a molecular weight of 531.58 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[5-(4-methoxyphenyl)-3-thiophen-2-ylpyrazin-2-yl]-N-methyl-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide is sourced from PubChem (CID 143001043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).