N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

C27H28FN5O2 — CID 3232133

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H28FN5O2/c1-2-31-13-15-32(16-14-31)23-10-8-22(9-11-23)29-26(34)20-5-12-25-24(17-20)30-27(35)33(25)18-19-3-6-21(28)7-4-19/h3-12,17H,2,13-16,18H2,1H3,(H,29,34)(H,30,35)
InChIKeyIYMDSLHIXBZRAR-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.91
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 3232133) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID3232133
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H28FN5O2/c1-2-31-13-15-32(16-14-31)23-10-8-22(9-11-23)29-26(34)20-5-12-25-24(17-20)30-27(35)33(25)18-19-3-6-21(28)7-4-19/h3-12,17H,2,13-16,18H2,1H3,(H,29,34)(H,30,35)
InChIKeyIYMDSLHIXBZRAR-UHFFFAOYSA-N
XLogP3.91
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
3-ethyl-2,4-dioxo-N-(4-piperidin-1-ylphenyl)-1H-quinazoline-7-carboxamide
CID 55810948
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
N-[4-(4-ethylpiperazin-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 42239539
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
CID 44528282
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 17403633
N-(2-aminophenyl)-4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]benzamide
CID 11675218
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 37043367
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
N-(4-fluorophenyl)-4-[4-(2-methylpropyl)piperazin-1-yl]benzamide
CID 174859465
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 3232133) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)[nH]c(=O)n4Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is IYMDSLHIXBZRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-2-31-13-15-32(16-14-31)23-10-8-22(9-11-23)29-26(34)20-5-12-25-24(17-20)30-27(35)33(25)18-19-3-6-21(28)7-4-19/h3-12,17H,2,13-16,18H2,1H3,(H,29,34)(H,30,35).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-[(4-fluorophenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 3232133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).