3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide

C34H35FN4O3 — CID 149091994

IUPAC3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCCn4ccnc4)c3)cc12
InChIInChI=1S/C34H35FN4O3/c1-4-30(40)32-28-20-27(24-9-7-10-25(19-24)34(41)37-15-8-17-38-18-16-36-22-38)29(39(5-2)6-3)21-31(28)42-33(32)23-11-13-26(35)14-12-23/h7,9-14,16,18-22H,4-6,8,15,17H2,1-3H3,(H,37,41)
InChIKeyQSOMHYRYXCIOBR-UHFFFAOYSA-N
MW566.68 g/mol
LogP7.36
Rot. Bonds12

About 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide

3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 149091994) has the molecular formula C34H35FN4O3 and a molecular weight of 566.68 g/mol. Its IUPAC name is 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID149091994
Molecular FormulaC34H35FN4O3
Molecular Weight566.68 g/mol
Exact Mass566.27
IUPAC Name3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCCn4ccnc4)c3)cc12
InChIInChI=1S/C34H35FN4O3/c1-4-30(40)32-28-20-27(24-9-7-10-25(19-24)34(41)37-15-8-17-38-18-16-36-22-38)29(39(5-2)6-3)21-31(28)42-33(32)23-11-13-26(35)14-12-23/h7,9-14,16,18-22H,4-6,8,15,17H2,1-3H3,(H,37,41)
InChIKeyQSOMHYRYXCIOBR-UHFFFAOYSA-N
XLogP7.36
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 157455206
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
CID 159540495
3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 147718573
cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 157090274
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240
2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123821459
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065
N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158303726
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548

Frequently Asked Questions

What is the IUPAC name of 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide (CID 149091994) is 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)NCCCn4ccnc4)c3)cc12.
What is the InChIKey of 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is QSOMHYRYXCIOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O3/c1-4-30(40)32-28-20-27(24-9-7-10-25(19-24)34(41)37-15-8-17-38-18-16-36-22-38)29(39(5-2)6-3)21-31(28)42-33(32)23-11-13-26(35)14-12-23/h7,9-14,16,18-22H,4-6,8,15,17H2,1-3H3,(H,37,41).
What are the key properties of 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide?
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 566.68 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 149091994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).