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

C28H25FN4O3 — CID 3202118

IUPACN-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1
InChIInChI=1S/C28H25FN4O3/c1-2-36-24-14-8-21(9-15-24)26(27(34)32-23-12-10-22(29)11-13-23)33(19-20-6-4-3-5-7-20)28(35)25-18-30-16-17-31-25/h3-18,26H,2,19H2,1H3,(H,32,34)
InChIKeyYVDPEWGGMYNPAT-UHFFFAOYSA-N
MW484.53 g/mol
LogP5.04
Rot. Bonds9

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

N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 3202118) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID3202118
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1
InChIInChI=1S/C28H25FN4O3/c1-2-36-24-14-8-21(9-15-24)26(27(34)32-23-12-10-22(29)11-13-23)33(19-20-6-4-3-5-7-20)28(35)25-18-30-16-17-31-25/h3-18,26H,2,19H2,1H3,(H,32,34)
InChIKeyYVDPEWGGMYNPAT-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-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 1435530
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-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 3201992
N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434766
N-[(1R)-2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 1435515
N-[(2-chlorophenyl)methyl]-N-[2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202003
N-[2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-phenylpyrazine-2-carboxamide
CID 3202116
N-[(2-chlorophenyl)methyl]-N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 3202126
N-(3-ethoxyphenyl)-N-[(1R)-1-(4-ethylphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 1435457
N-[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 1435551

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide (CID 3202118) is N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide is CCOc1ccc(C(C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1.
What is the InChIKey of N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is YVDPEWGGMYNPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-2-36-24-14-8-21(9-15-24)26(27(34)32-23-12-10-22(29)11-13-23)33(19-20-6-4-3-5-7-20)28(35)25-18-30-16-17-31-25/h3-18,26H,2,19H2,1H3,(H,32,34).
What are the key properties of N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide?
N-benzyl-N-[1-(4-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-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 3202118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).