2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide

C20H22BrF3N2O4 — CID 46447585

IUPAC2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
SMILESCCOc1cc(Br)c(CC(=O)NCc2cccnc2OCC(F)(F)F)cc1OCC
InChIInChI=1S/C20H22BrF3N2O4/c1-3-28-16-8-14(15(21)10-17(16)29-4-2)9-18(27)26-11-13-6-5-7-25-19(13)30-12-20(22,23)24/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,26,27)
InChIKeyPLMLTILPGGDPNZ-UHFFFAOYSA-N
MW491.30 g/mol
LogP4.44
Rot. Bonds10

About 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide

2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide (PubChem CID 46447585) has the molecular formula C20H22BrF3N2O4 and a molecular weight of 491.30 g/mol. Its IUPAC name is 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
PubChem CID46447585
Molecular FormulaC20H22BrF3N2O4
Molecular Weight491.30 g/mol
Exact Mass490.07
IUPAC Name2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
SMILESCCOc1cc(Br)c(CC(=O)NCc2cccnc2OCC(F)(F)F)cc1OCC
InChIInChI=1S/C20H22BrF3N2O4/c1-3-28-16-8-14(15(21)10-17(16)29-4-2)9-18(27)26-11-13-6-5-7-25-19(13)30-12-20(22,23)24/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,26,27)
InChIKeyPLMLTILPGGDPNZ-UHFFFAOYSA-N
XLogP4.44
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide with MolForge

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Related Compounds

2-ethoxy-N-[2-oxo-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]ethyl]benzamide
CID 46424285
3-ethoxy-4-(pyridin-3-ylmethoxy)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 37298392
N',N'-dipropyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pentanediamide
CID 56540548
3,4,5-triethoxy-N-[(2-ethoxy-3-pyridinyl)methyl]benzamide
CID 30832504
4-bromo-5-propan-2-yl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-pyrazole-3-carboxamide
CID 56563614
2-(2-bromo-4,5-diethoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 55798813
2-hydroxy-5-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 37297652
N-[(2-ethoxy-3-pyridinyl)methyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134004654
2-(3-bromo-2-methylindol-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
CID 52661759
N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56540517
2-propan-2-ylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 55613755
2-phenylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55613812

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide (CID 46447585) is 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide is CCOc1cc(Br)c(CC(=O)NCc2cccnc2OCC(F)(F)F)cc1OCC.
What is the InChIKey of 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide?
The InChIKey is PLMLTILPGGDPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N2O4/c1-3-28-16-8-14(15(21)10-17(16)29-4-2)9-18(27)26-11-13-6-5-7-25-19(13)30-12-20(22,23)24/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide?
2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide has a molecular weight of 491.30 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-diethoxyphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 46447585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).