1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C28H33F3N6O3 — CID 154255513

IUPAC1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESNC(=O)CCCCN1CCN(Cc2ccc(-c3cnccn3)o2)CC1(Cc1ccccc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C28H33F3N6O3/c29-28(30,31)19-35-26(39)27(16-21-6-2-1-3-7-21)20-36(14-15-37(27)13-5-4-8-25(32)38)18-22-9-10-24(40-22)23-17-33-11-12-34-23/h1-3,6-7,9-12,17H,4-5,8,13-16,18-20H2,(H2,32,38)(H,35,39)
InChIKeyNHUMGDBEOJKVOM-UHFFFAOYSA-N
MW558.61 g/mol
LogP3.17
Rot. Bonds12

About 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 154255513) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID154255513
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESNC(=O)CCCCN1CCN(Cc2ccc(-c3cnccn3)o2)CC1(Cc1ccccc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C28H33F3N6O3/c29-28(30,31)19-35-26(39)27(16-21-6-2-1-3-7-21)20-36(14-15-37(27)13-5-4-8-25(32)38)18-22-9-10-24(40-22)23-17-33-11-12-34-23/h1-3,6-7,9-12,17H,4-5,8,13-16,18-20H2,(H2,32,38)(H,35,39)
InChIKeyNHUMGDBEOJKVOM-UHFFFAOYSA-N
XLogP3.17
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 154255513) is 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is NC(=O)CCCCN1CCN(Cc2ccc(-c3cnccn3)o2)CC1(Cc1ccccc1)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is NHUMGDBEOJKVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c29-28(30,31)19-35-26(39)27(16-21-6-2-1-3-7-21)20-36(14-15-37(27)13-5-4-8-25(32)38)18-22-9-10-24(40-22)23-17-33-11-12-34-23/h1-3,6-7,9-12,17H,4-5,8,13-16,18-20H2,(H2,32,38)(H,35,39).
What are the key properties of 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-5-oxopentyl)-2-benzyl-4-[(5-pyrazin-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 154255513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).