N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide

C28H25FN4O3 — CID 3201992

IUPACN-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCOc1ccccc1C(C(=O)Nc1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1cnccn1
InChIInChI=1S/C28H25FN4O3/c1-2-36-25-11-7-6-10-23(25)26(27(34)32-22-14-12-21(29)13-15-22)33(19-20-8-4-3-5-9-20)28(35)24-18-30-16-17-31-24/h3-18,26H,2,19H2,1H3,(H,32,34)
InChIKeyWMDKQZMAURBYLV-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.04
Rot. Bonds9

About N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide

N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 3201992) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID3201992
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCOc1ccccc1C(C(=O)Nc1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1cnccn1
InChIInChI=1S/C28H25FN4O3/c1-2-36-25-11-7-6-10-23(25)26(27(34)32-22-14-12-21(29)13-15-22)33(19-20-8-4-3-5-9-20)28(35)24-18-30-16-17-31-24/h3-18,26H,2,19H2,1H3,(H,32,34)
InChIKeyWMDKQZMAURBYLV-UHFFFAOYSA-N
XLogP5.04
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434766
N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202118
N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 3201989
N-[(1R)-1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
CID 1434612
N-benzyl-N-[(1R)-2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434676
N-benzyl-N-[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 1435572
N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1435482
N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 1435530
N-[(1R)-2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 1435515
N-[2-(4-fluoroanilino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
CID 3823696
N-[(2-chlorophenyl)methyl]-N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 3202126
N-(4-ethylphenyl)-N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 3202136

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide (CID 3201992) is N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide is CCOc1ccccc1C(C(=O)Nc1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1cnccn1.
What is the InChIKey of N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is WMDKQZMAURBYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-2-36-25-11-7-6-10-23(25)26(27(34)32-22-14-12-21(29)13-15-22)33(19-20-8-4-3-5-9-20)28(35)24-18-30-16-17-31-24/h3-18,26H,2,19H2,1H3,(H,32,34).
What are the key properties of N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3201992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).