3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide

C25H25BrFNO3 — CID 146456107

IUPAC3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide
SMILESCOc1cc(CNC(=O)c2cc(CBr)cc(-c3c(C)cc(F)cc3C)c2)cc(OC)c1
InChIInChI=1S/C25H25BrFNO3/c1-15-5-21(27)6-16(2)24(15)19-7-17(13-26)8-20(11-19)25(29)28-14-18-9-22(30-3)12-23(10-18)31-4/h5-12H,13-14H2,1-4H3,(H,28,29)
InChIKeyUHBQFVJPIJWPTI-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.95
Rot. Bonds7

About 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide

3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide (PubChem CID 146456107) has the molecular formula C25H25BrFNO3 and a molecular weight of 486.38 g/mol. Its IUPAC name is 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide.

Molecular Properties

Compound Name3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide
PubChem CID146456107
Molecular FormulaC25H25BrFNO3
Molecular Weight486.38 g/mol
Exact Mass485.10
IUPAC Name3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide
SMILESCOc1cc(CNC(=O)c2cc(CBr)cc(-c3c(C)cc(F)cc3C)c2)cc(OC)c1
InChIInChI=1S/C25H25BrFNO3/c1-15-5-21(27)6-16(2)24(15)19-7-17(13-26)8-20(11-19)25(29)28-14-18-9-22(30-3)12-23(10-18)31-4/h5-12H,13-14H2,1-4H3,(H,28,29)
InChIKeyUHBQFVJPIJWPTI-UHFFFAOYSA-N
XLogP5.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(2,4-difluoro-6-methylphenyl)benzamide
CID 146456239
3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
N-[(5-fluoro-2-methoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 110780162
N-[(2,5-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110780940
3,5-dimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methyl]benzamide
CID 100680232
N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 107233727
5-fluoro-2-methoxy-N-[(3-methoxy-5-methylphenyl)methyl]benzamide
CID 167787930
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
N-[(3,5-dimethoxyphenyl)methyl]-2,3,4-trifluorobenzamide
CID 110672522

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide?
The IUPAC name of 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide (CID 146456107) is 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide.
What is the SMILES notation for 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide?
The canonical SMILES for 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide is COc1cc(CNC(=O)c2cc(CBr)cc(-c3c(C)cc(F)cc3C)c2)cc(OC)c1.
What is the InChIKey of 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide?
The InChIKey is UHBQFVJPIJWPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFNO3/c1-15-5-21(27)6-16(2)24(15)19-7-17(13-26)8-20(11-19)25(29)28-14-18-9-22(30-3)12-23(10-18)31-4/h5-12H,13-14H2,1-4H3,(H,28,29).
What are the key properties of 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide?
3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide has a molecular weight of 486.38 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-N-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2,6-dimethylphenyl)benzamide is sourced from PubChem (CID 146456107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).