N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide

C29H26ClF3N6O2 — CID 11114562

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(F)(F)F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C29H26ClF3N6O2/c30-25-24(21-7-4-8-22(15-21)29(31,32)33)39(17-23(40)37-16-19-9-11-20(12-10-19)26(34)35)28(41)27(38-25)36-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,34,35)(H,36,38)(H,37,40)
InChIKeyGJCLVCLDUDDBBW-UHFFFAOYSA-N
MW583.01 g/mol
LogP4.84
Rot. Bonds10

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide (PubChem CID 11114562) has the molecular formula C29H26ClF3N6O2 and a molecular weight of 583.01 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide
PubChem CID11114562
Molecular FormulaC29H26ClF3N6O2
Molecular Weight583.01 g/mol
Exact Mass582.18
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(F)(F)F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIInChI=1S/C29H26ClF3N6O2/c30-25-24(21-7-4-8-22(15-21)29(31,32)33)39(17-23(40)37-16-19-9-11-20(12-10-19)26(34)35)28(41)27(38-25)36-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,34,35)(H,36,38)(H,37,40)
InChIKeyGJCLVCLDUDDBBW-UHFFFAOYSA-N
XLogP4.84
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.01
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide (CID 11114562) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(F)(F)F)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide?
The InChIKey is GJCLVCLDUDDBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O2/c30-25-24(21-7-4-8-22(15-21)29(31,32)33)39(17-23(40)37-16-19-9-11-20(12-10-19)26(34)35)28(41)27(38-25)36-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17H2,(H3,34,35)(H,36,38)(H,37,40).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide has a molecular weight of 583.01 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-[3-(trifluoromethyl)phenyl]pyrazin-1-yl]acetamide is sourced from PubChem (CID 11114562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).