3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide

C19H21BrF3N3O3 — CID 46473548

IUPAC3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)cc1OC
InChIInChI=1S/C19H21BrF3N3O3/c1-3-29-17-14(20)9-12(10-15(17)28-2)18(27)25-8-4-7-24-16-6-5-13(11-26-16)19(21,22)23/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyHWHYDYABLKIDLB-UHFFFAOYSA-N
MW476.29 g/mol
LogP4.50
Rot. Bonds9

About 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide

3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide (PubChem CID 46473548) has the molecular formula C19H21BrF3N3O3 and a molecular weight of 476.29 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
PubChem CID46473548
Molecular FormulaC19H21BrF3N3O3
Molecular Weight476.29 g/mol
Exact Mass475.07
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)cc1OC
InChIInChI=1S/C19H21BrF3N3O3/c1-3-29-17-14(20)9-12(10-15(17)28-2)18(27)25-8-4-7-24-16-6-5-13(11-26-16)19(21,22)23/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyHWHYDYABLKIDLB-UHFFFAOYSA-N
XLogP4.50
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-ethoxy-5-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26732731
3-bromo-4-ethoxy-N-(3-hydroxypropyl)-5-methoxybenzamide
CID 78796502
3-bromo-4-ethoxy-N-[3-(2-fluorophenoxy)propyl]-5-methoxybenzamide
CID 39482983
3-bromo-4-ethoxy-5-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119499914
N-(2-amino-2-methylpropyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119625749
3,4-dimethyl-5-(methylsulfamoyl)-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide
CID 46426611
3-bromo-4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-5-methoxybenzamide
CID 7935341
4-butoxy-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46399393
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222
3-bromo-4-ethoxy-5-methoxy-N-(2-phenoxyethyl)benzamide
CID 26903200
3-bromo-4-ethoxy-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26181168
N-(2-amino-2-ethylbutyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119639659

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide (CID 46473548) is 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide is CCOc1c(Br)cc(C(=O)NCCCNc2ccc(C(F)(F)F)cn2)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
The InChIKey is HWHYDYABLKIDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3O3/c1-3-29-17-14(20)9-12(10-15(17)28-2)18(27)25-8-4-7-24-16-6-5-13(11-26-16)19(21,22)23/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide?
3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide has a molecular weight of 476.29 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxy-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]benzamide is sourced from PubChem (CID 46473548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).