N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

C25H22FN3O3 — CID 20926096

IUPACN-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCCC(=O)Nc1c(C(=O)N(Cc2ccc(F)cc2)Cc2cccnc2)oc2ccccc12
InChIInChI=1S/C25H22FN3O3/c1-2-22(30)28-23-20-7-3-4-8-21(20)32-24(23)25(31)29(16-18-6-5-13-27-14-18)15-17-9-11-19(26)12-10-17/h3-14H,2,15-16H2,1H3,(H,28,30)
InChIKeyJEXMGJQEPHJIII-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.16
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 20926096) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID20926096
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESCCC(=O)Nc1c(C(=O)N(Cc2ccc(F)cc2)Cc2cccnc2)oc2ccccc12
InChIInChI=1S/C25H22FN3O3/c1-2-22(30)28-23-20-7-3-4-8-21(20)32-24(23)25(31)29(16-18-6-5-13-27-14-18)15-17-9-11-19(26)12-10-17/h3-14H,2,15-16H2,1H3,(H,28,30)
InChIKeyJEXMGJQEPHJIII-UHFFFAOYSA-N
XLogP5.16
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-2,5-dimethyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-3-carboxamide
CID 3488560
N,N-bis(pyridin-3-ylmethyl)-1-benzofuran-3-carboxamide
CID 77094774
3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82324870
2-(4-ethylphenoxy)-N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]acetamide
CID 3324906
3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113163586
N-(4-fluorophenyl)-3-[[2-(3-methylphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 20875320
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 5128594
1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 87036375
N-[(4-ethylphenyl)methyl]-3-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 55595750
N-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethylamino)propanamide
CID 109021011
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113161783

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 20926096) is N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is CCC(=O)Nc1c(C(=O)N(Cc2ccc(F)cc2)Cc2cccnc2)oc2ccccc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is JEXMGJQEPHJIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-2-22(30)28-23-20-7-3-4-8-21(20)32-24(23)25(31)29(16-18-6-5-13-27-14-18)15-17-9-11-19(26)12-10-17/h3-14H,2,15-16H2,1H3,(H,28,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(propanoylamino)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 20926096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).