N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

C25H15F6N3O — CID 123596741

IUPACN-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccc(F)cc2)nc1Cc1ccccc1
InChIInChI=1S/C25H15F6N3O/c26-15-8-6-14(7-9-15)18-12-32-25(17(33-18)10-13-4-2-1-3-5-13)34-19(35)11-16-20(27)22(29)24(31)23(30)21(16)28/h1-9,12H,10-11H2,(H,32,34,35)
InChIKeyKNYGASRBIWDOAP-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.75
Rot. Bonds6

About N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide

N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 123596741) has the molecular formula C25H15F6N3O and a molecular weight of 487.40 g/mol. Its IUPAC name is N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID123596741
Molecular FormulaC25H15F6N3O
Molecular Weight487.40 g/mol
Exact Mass487.11
IUPAC NameN-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESO=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccc(F)cc2)nc1Cc1ccccc1
InChIInChI=1S/C25H15F6N3O/c26-15-8-6-14(7-9-15)18-12-32-25(17(33-18)10-13-4-2-1-3-5-13)34-19(35)11-16-20(27)22(29)24(31)23(30)21(16)28/h1-9,12H,10-11H2,(H,32,34,35)
InChIKeyKNYGASRBIWDOAP-UHFFFAOYSA-N
XLogP5.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[5-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 140639355
N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123893590
N-(3-benzyl-5-phenylpyrazin-2-yl)acetamide
CID 10851965
2-(2,3,4,5,6-pentafluorophenyl)-N-[5-phenyl-3-[(E)-2-phenylethenyl]pyrazin-2-yl]acetamide
CID 140639364
N-[3-ethyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(4-iodophenyl)acetamide
CID 70830199
N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]octanamide
CID 101152388
N-[3-(cyclohexylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 137035124
4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide
CID 143000252
N-[3-benzyl-5-(4-methylphenyl)pyrazin-2-yl]-2-(4-methoxyphenyl)acetamide;dichloromethane;tribromoborane
CID 123158666
N-(3-benzyl-5-phenylpyrazin-2-yl)-2-methylbutanamide
CID 123843502
N-[3-benzyl-5-(4-hydroxyphenyl)-6-methylpyrazin-2-yl]-2-(2,3,4,5-tetrafluoro-6-methylphenyl)acetamide;ethane
CID 143000722
methyl 2-[(3-benzyl-5-phenylpyrazin-2-yl)amino]prop-2-enoate
CID 130356647

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 123596741) is N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccc(F)cc2)nc1Cc1ccccc1.
What is the InChIKey of N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is KNYGASRBIWDOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6N3O/c26-15-8-6-14(7-9-15)18-12-32-25(17(33-18)10-13-4-2-1-3-5-13)34-19(35)11-16-20(27)22(29)24(31)23(30)21(16)28/h1-9,12H,10-11H2,(H,32,34,35).
What are the key properties of N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide?
N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 487.40 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-5-(4-fluorophenyl)pyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 123596741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).