3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide

C24H18BrCl2F2NO — CID 146456574

IUPAC3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide
SMILESO=C(NC(c1ccc(Cl)c(F)c1)C1CC1)c1cc(CBr)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H18BrCl2F2NO/c25-12-13-7-16(19-5-4-18(28)11-21(19)27)9-17(8-13)24(31)30-23(14-1-2-14)15-3-6-20(26)22(29)10-15/h3-11,14,23H,1-2,12H2,(H,30,31)
InChIKeyZPLOXWQBKXMBGE-UHFFFAOYSA-N
MW525.22 g/mol
LogP7.71
Rot. Bonds6

About 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide

3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide (PubChem CID 146456574) has the molecular formula C24H18BrCl2F2NO and a molecular weight of 525.22 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide
PubChem CID146456574
Molecular FormulaC24H18BrCl2F2NO
Molecular Weight525.22 g/mol
Exact Mass522.99
IUPAC Name3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide
SMILESO=C(NC(c1ccc(Cl)c(F)c1)C1CC1)c1cc(CBr)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H18BrCl2F2NO/c25-12-13-7-16(19-5-4-18(28)11-21(19)27)9-17(8-13)24(31)30-23(14-1-2-14)15-3-6-20(26)22(29)10-15/h3-11,14,23H,1-2,12H2,(H,30,31)
InChIKeyZPLOXWQBKXMBGE-UHFFFAOYSA-N
XLogP7.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.22
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-N-[cyclopropyl-(5-fluoro-6-methyl-2-pyridinyl)methyl]-5-(4-fluoro-2-methylphenyl)benzamide
CID 146456227
3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide
CID 146371071
3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide
CID 146457150
N-[cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
CID 146456134
4-(bromomethyl)-N-[cyclopropyl(phenyl)methyl]benzamide
CID 102850932
3-(2-cyano-4-fluorophenyl)-N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-iminopyrrolidin-1-yl)methyl]benzamide
CID 146457759
N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456283
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
CID 146456018
3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4,5-dimethoxybenzamide
CID 45353412
N-[(4-chlorophenyl)-cyclopropylmethyl]benzamide
CID 17494418
N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide
CID 146456548
4-(2-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 125441906

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide?
The IUPAC name of 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide (CID 146456574) is 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide.
What is the SMILES notation for 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide?
The canonical SMILES for 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide is O=C(NC(c1ccc(Cl)c(F)c1)C1CC1)c1cc(CBr)cc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide?
The InChIKey is ZPLOXWQBKXMBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl2F2NO/c25-12-13-7-16(19-5-4-18(28)11-21(19)27)9-17(8-13)24(31)30-23(14-1-2-14)15-3-6-20(26)22(29)10-15/h3-11,14,23H,1-2,12H2,(H,30,31).
What are the key properties of 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide?
3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide has a molecular weight of 525.22 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-chloro-4-fluorophenyl)-N-[(4-chloro-3-fluorophenyl)-cyclopropylmethyl]benzamide is sourced from PubChem (CID 146456574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).