2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide

C28H25ClN4O2 — CID 162396333

IUPAC2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide
SMILESC[C@H](NC(=O)C(c1cnccn1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C28H25ClN4O2/c1-20(21-8-4-2-5-9-21)32-28(35)27(25-19-30-16-17-31-25)33(26(34)18-29)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-17,19-20,27H,18H2,1H3,(H,32,35)/t20-,27?/m0/s1
InChIKeyXOAGWSZAHKTMRK-SVQMELKDSA-N
MW484.99 g/mol
LogP5.33
Rot. Bonds8

About 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide

2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide (PubChem CID 162396333) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide.

Molecular Properties

Compound Name2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide
PubChem CID162396333
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide
SMILESC[C@H](NC(=O)C(c1cnccn1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C28H25ClN4O2/c1-20(21-8-4-2-5-9-21)32-28(35)27(25-19-30-16-17-31-25)33(26(34)18-29)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-17,19-20,27H,18H2,1H3,(H,32,35)/t20-,27?/m0/s1
InChIKeyXOAGWSZAHKTMRK-SVQMELKDSA-N
XLogP5.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide?
The IUPAC name of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide (CID 162396333) is 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide.
What is the SMILES notation for 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide?
The canonical SMILES for 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide is C[C@H](NC(=O)C(c1cnccn1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide?
The InChIKey is XOAGWSZAHKTMRK-SVQMELKDSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c1-20(21-8-4-2-5-9-21)32-28(35)27(25-19-30-16-17-31-25)33(26(34)18-29)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-17,19-20,27H,18H2,1H3,(H,32,35)/t20-,27?/m0/s1.
What are the key properties of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide?
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide has a molecular weight of 484.99 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyrazin-2-ylacetamide is sourced from PubChem (CID 162396333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).