3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide

C28H30BrF3N2O2 — CID 69291655

IUPAC3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CNCc3ccccc3OC(F)(F)F)c(Br)c2)cc1
InChIInChI=1S/C28H30BrF3N2O2/c1-2-3-4-7-20-10-12-21(13-11-20)17-34-27(35)22-14-15-23(25(29)16-22)18-33-19-24-8-5-6-9-26(24)36-28(30,31)32/h5-6,8-16,33H,2-4,7,17-19H2,1H3,(H,34,35)
InChIKeyJEXYHMIOGGBVCU-UHFFFAOYSA-N
MW563.46 g/mol
LogP7.30
Rot. Bonds12

About 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide

3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide (PubChem CID 69291655) has the molecular formula C28H30BrF3N2O2 and a molecular weight of 563.46 g/mol. Its IUPAC name is 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide
PubChem CID69291655
Molecular FormulaC28H30BrF3N2O2
Molecular Weight563.46 g/mol
Exact Mass562.14
IUPAC Name3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2ccc(CNCc3ccccc3OC(F)(F)F)c(Br)c2)cc1
InChIInChI=1S/C28H30BrF3N2O2/c1-2-3-4-7-20-10-12-21(13-11-20)17-34-27(35)22-14-15-23(25(29)16-22)18-33-19-24-8-5-6-9-26(24)36-28(30,31)32/h5-6,8-16,33H,2-4,7,17-19H2,1H3,(H,34,35)
InChIKeyJEXYHMIOGGBVCU-UHFFFAOYSA-N
XLogP7.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.46
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 141074572
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1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111848091
2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 69003349
4-(acetamidomethyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38075934
3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155725
4-(methanesulfonamido)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 41479006
3-(methylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34553753

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide?
The IUPAC name of 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide (CID 69291655) is 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide is CCCCCc1ccc(CNC(=O)c2ccc(CNCc3ccccc3OC(F)(F)F)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide?
The InChIKey is JEXYHMIOGGBVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrF3N2O2/c1-2-3-4-7-20-10-12-21(13-11-20)17-34-27(35)22-14-15-23(25(29)16-22)18-33-19-24-8-5-6-9-26(24)36-28(30,31)32/h5-6,8-16,33H,2-4,7,17-19H2,1H3,(H,34,35).
What are the key properties of 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide?
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide has a molecular weight of 563.46 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-pentylphenyl)methyl]-4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]benzamide is sourced from PubChem (CID 69291655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).