1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide

C26H30FN7O3 — CID 118419619

IUPAC1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
SMILESCC(CNC(=O)c1c(C(N)=O)ncn1-c1ccc(NC(=O)c2ccc(F)cc2)cc1)N1CCN(C)CC1
InChIInChI=1S/C26H30FN7O3/c1-17(33-13-11-32(2)12-14-33)15-29-26(37)23-22(24(28)35)30-16-34(23)21-9-7-20(8-10-21)31-25(36)18-3-5-19(27)6-4-18/h3-10,16-17H,11-15H2,1-2H3,(H2,28,35)(H,29,37)(H,31,36)
InChIKeyPUMXLAXXYLWPOJ-UHFFFAOYSA-N
MW507.57 g/mol
LogP1.73
Rot. Bonds8

About 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide

1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide (PubChem CID 118419619) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
PubChem CID118419619
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
SMILESCC(CNC(=O)c1c(C(N)=O)ncn1-c1ccc(NC(=O)c2ccc(F)cc2)cc1)N1CCN(C)CC1
InChIInChI=1S/C26H30FN7O3/c1-17(33-13-11-32(2)12-14-33)15-29-26(37)23-22(24(28)35)30-16-34(23)21-9-7-20(8-10-21)31-25(36)18-3-5-19(27)6-4-18/h3-10,16-17H,11-15H2,1-2H3,(H2,28,35)(H,29,37)(H,31,36)
InChIKeyPUMXLAXXYLWPOJ-UHFFFAOYSA-N
XLogP1.73
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The IUPAC name of 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide (CID 118419619) is 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide.
What is the SMILES notation for 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The canonical SMILES for 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide is CC(CNC(=O)c1c(C(N)=O)ncn1-c1ccc(NC(=O)c2ccc(F)cc2)cc1)N1CCN(C)CC1.
What is the InChIKey of 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide?
The InChIKey is PUMXLAXXYLWPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-17(33-13-11-32(2)12-14-33)15-29-26(37)23-22(24(28)35)30-16-34(23)21-9-7-20(8-10-21)31-25(36)18-3-5-19(27)6-4-18/h3-10,16-17H,11-15H2,1-2H3,(H2,28,35)(H,29,37)(H,31,36).
What are the key properties of 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide?
1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide has a molecular weight of 507.57 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).