N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide

C26H22FN5O2 — CID 55795556

IUPACN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide
SMILESO=C(CCn1ncc(=O)c2ccccc21)NC(Cn1cnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C26H22FN5O2/c27-19-11-9-18(10-12-19)22(16-31-17-28-21-6-2-4-8-24(21)31)30-26(34)13-14-32-23-7-3-1-5-20(23)25(33)15-29-32/h1-12,15,17,22H,13-14,16H2,(H,30,34)
InChIKeyNBXBUYCWCMGLHB-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.83
Rot. Bonds7

About N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide

N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide (PubChem CID 55795556) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide
PubChem CID55795556
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC NameN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide
SMILESO=C(CCn1ncc(=O)c2ccccc21)NC(Cn1cnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C26H22FN5O2/c27-19-11-9-18(10-12-19)22(16-31-17-28-21-6-2-4-8-24(21)31)30-26(34)13-14-32-23-7-3-1-5-20(23)25(33)15-29-32/h1-12,15,17,22H,13-14,16H2,(H,30,34)
InChIKeyNBXBUYCWCMGLHB-UHFFFAOYSA-N
XLogP3.83
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[(1S)-2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]acetamide
CID 124701161
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-methoxyacetamide
CID 71941395
N-(1,2-diphenylethyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 51254964
N-(3-methyl-1-phenylbutyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 42896905
3-(4-oxocinnolin-1-yl)-N-propan-2-ylpropanamide
CID 47123641
N-[(1S)-2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]azetidine-1-carboxamide
CID 94103478
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 55795660
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55795647
N-[2-[[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 86933208
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119851641
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 78839255
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 55795820

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide?
The IUPAC name of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide (CID 55795556) is N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide.
What is the SMILES notation for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide?
The canonical SMILES for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide is O=C(CCn1ncc(=O)c2ccccc21)NC(Cn1cnc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide?
The InChIKey is NBXBUYCWCMGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c27-19-11-9-18(10-12-19)22(16-31-17-28-21-6-2-4-8-24(21)31)30-26(34)13-14-32-23-7-3-1-5-20(23)25(33)15-29-32/h1-12,15,17,22H,13-14,16H2,(H,30,34).
What are the key properties of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide?
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide has a molecular weight of 455.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide is sourced from PubChem (CID 55795556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).