4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

C25H26BrFN2O3 — CID 4088563

IUPAC4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H26BrFN2O3/c1-3-14-28(25(31)20-7-9-21(26)10-8-20)17-24(30)29(16-23-13-4-18(2)32-23)15-19-5-11-22(27)12-6-19/h4-13H,3,14-17H2,1-2H3
InChIKeyAYEDBFJXEILIQO-UHFFFAOYSA-N
MW501.40 g/mol
LogP5.57
Rot. Bonds9

About 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 4088563) has the molecular formula C25H26BrFN2O3 and a molecular weight of 501.40 g/mol. Its IUPAC name is 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
PubChem CID4088563
Molecular FormulaC25H26BrFN2O3
Molecular Weight501.40 g/mol
Exact Mass500.11
IUPAC Name4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H26BrFN2O3/c1-3-14-28(25(31)20-7-9-21(26)10-8-20)17-24(30)29(16-23-13-4-18(2)32-23)15-19-5-11-22(27)12-6-19/h4-13H,3,14-17H2,1-2H3
InChIKeyAYEDBFJXEILIQO-UHFFFAOYSA-N
XLogP5.57
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethoxypropyl)-4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4695356
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 3478326
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylheptanamide
CID 4118080
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42773134
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 3430800
ethyl 2-[[[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-propylcarbamoyl]amino]acetate
CID 5046360
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4163452
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylpropanamide
CID 4252253
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 4056444
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 3670156
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4140572
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 42773137

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 4088563) is 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is AYEDBFJXEILIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN2O3/c1-3-14-28(25(31)20-7-9-21(26)10-8-20)17-24(30)29(16-23-13-4-18(2)32-23)15-19-5-11-22(27)12-6-19/h4-13H,3,14-17H2,1-2H3.
What are the key properties of 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 501.40 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 4088563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).