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

C27H23FN4O2 — CID 1435482

IUPACN-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1
InChIInChI=1S/C27H23FN4O2/c1-19-7-9-21(10-8-19)25(26(33)31-23-13-11-22(28)12-14-23)32(18-20-5-3-2-4-6-20)27(34)24-17-29-15-16-30-24/h2-17,25H,18H2,1H3,(H,31,33)/t25-/m0/s1
InChIKeyHBQMWDYBTLPNQN-VWLOTQADSA-N
MW454.51 g/mol
LogP4.95
Rot. Bonds7

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

N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 1435482) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID1435482
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC NameN-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
SMILESCc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1
InChIInChI=1S/C27H23FN4O2/c1-19-7-9-21(10-8-19)25(26(33)31-23-13-11-22(28)12-14-23)32(18-20-5-3-2-4-6-20)27(34)24-17-29-15-16-30-24/h2-17,25H,18H2,1H3,(H,31,33)/t25-/m0/s1
InChIKeyHBQMWDYBTLPNQN-VWLOTQADSA-N
XLogP4.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(1R)-2-(4-fluoroanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 1435515
N-benzyl-N-[1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202118
N-[(1S)-1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 1435530
N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(2-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434766
N-benzyl-N-[1-(2-ethoxyphenyl)-2-(4-fluoroanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 3201992
N-[(2-chlorophenyl)methyl]-N-[2-(4-fluoroanilino)-1-(4-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202003
N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(4-methylphenyl)pyrazine-2-carboxamide
CID 3202137
N-[(2-chlorophenyl)methyl]-N-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]pyrazine-2-carboxamide
CID 3202126
N-[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 1435551
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-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide (CID 1435482) is N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide is Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1.
What is the InChIKey of N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is HBQMWDYBTLPNQN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-19-7-9-21(10-8-19)25(26(33)31-23-13-11-22(28)12-14-23)32(18-20-5-3-2-4-6-20)27(34)24-17-29-15-16-30-24/h2-17,25H,18H2,1H3,(H,31,33)/t25-/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide?
N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-2-(4-fluoroanilino)-1-(4-methylphenyl)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1435482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).