3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide

C35H30BrFN2O2 — CID 173196073

IUPAC3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Oc2ccccc2)cc1)c1ccc(CNCc2cccc(-c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C35H30BrFN2O2/c36-34-22-29(35(40)39-20-19-25-9-17-33(18-10-25)41-32-7-2-1-3-8-32)11-12-30(34)24-38-23-26-5-4-6-28(21-26)27-13-15-31(37)16-14-27/h1-18,21-22,38H,19-20,23-24H2,(H,39,40)
InChIKeyBMODOYFJMLNBQM-UHFFFAOYSA-N
MW609.54 g/mol
LogP8.31
Rot. Bonds11

About 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide

3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide (PubChem CID 173196073) has the molecular formula C35H30BrFN2O2 and a molecular weight of 609.54 g/mol. Its IUPAC name is 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
PubChem CID173196073
Molecular FormulaC35H30BrFN2O2
Molecular Weight609.54 g/mol
Exact Mass608.15
IUPAC Name3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Oc2ccccc2)cc1)c1ccc(CNCc2cccc(-c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C35H30BrFN2O2/c36-34-22-29(35(40)39-20-19-25-9-17-33(18-10-25)41-32-7-2-1-3-8-32)11-12-30(34)24-38-23-26-5-4-6-28(21-26)27-13-15-31(37)16-14-27/h1-18,21-22,38H,19-20,23-24H2,(H,39,40)
InChIKeyBMODOYFJMLNBQM-UHFFFAOYSA-N
XLogP8.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
CID 141074572
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CID 117087730
4-bromo-3-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 47421922
2-[[2-bromo-4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187272
N-benzyl-3-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 9253229
4-bromo-N-[2-(4-fluorophenyl)ethyl]-3-hydroxybenzamide
CID 103830357
[[2,6-dibromo-4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino] acetate
CID 90874250
N-[2-(4-fluorophenyl)ethyl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119562
3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155725
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(2-phenylethyl)benzamide
CID 4304548
5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 10605421
2-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyridine-2,4-dicarboxamide
CID 109087697

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide (CID 173196073) is 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide is O=C(NCCc1ccc(Oc2ccccc2)cc1)c1ccc(CNCc2cccc(-c3ccc(F)cc3)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide?
The InChIKey is BMODOYFJMLNBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrFN2O2/c36-34-22-29(35(40)39-20-19-25-9-17-33(18-10-25)41-32-7-2-1-3-8-32)11-12-30(34)24-38-23-26-5-4-6-28(21-26)27-13-15-31(37)16-14-27/h1-18,21-22,38H,19-20,23-24H2,(H,39,40).
What are the key properties of 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide?
3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide has a molecular weight of 609.54 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[[3-(4-fluorophenyl)phenyl]methylamino]methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 173196073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).