N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide

C21H18F4N2O6 — CID 138632388

IUPACN-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide
SMILESC=C(CCNC(=O)COc1ccc(F)c(F)c1)NC(=O)COc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H18F4N2O6/c1-12(6-7-26-19(28)10-30-13-2-4-15(22)16(23)8-13)27-20(29)11-31-14-3-5-17-18(9-14)33-21(24,25)32-17/h2-5,8-9H,1,6-7,10-11H2,(H,26,28)(H,27,29)
InChIKeyVROBMVQTRDKMTC-UHFFFAOYSA-N
MW470.38 g/mol
LogP2.88
Rot. Bonds10

About N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide

N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide (PubChem CID 138632388) has the molecular formula C21H18F4N2O6 and a molecular weight of 470.38 g/mol. Its IUPAC name is N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide
PubChem CID138632388
Molecular FormulaC21H18F4N2O6
Molecular Weight470.38 g/mol
Exact Mass470.11
IUPAC NameN-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide
SMILESC=C(CCNC(=O)COc1ccc(F)c(F)c1)NC(=O)COc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C21H18F4N2O6/c1-12(6-7-26-19(28)10-30-13-2-4-15(22)16(23)8-13)27-20(29)11-31-14-3-5-17-18(9-14)33-21(24,25)32-17/h2-5,8-9H,1,6-7,10-11H2,(H,26,28)(H,27,29)
InChIKeyVROBMVQTRDKMTC-UHFFFAOYSA-N
XLogP2.88
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-N-methylanilino)-N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]but-1-en-2-yl]acetamide
CID 138632668
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 138610777
N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetamide
CID 175811413
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide
CID 155264616
(2S,4S)-6-chloro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169637
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide
CID 155264613
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-5-carboxamide
CID 155264572
2-(diethylamino)-N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]but-3-enyl]butanamide
CID 155265108
2-(3,4-difluorophenoxy)-N-(2-phenoxyethyl)acetamide
CID 35057390
(2R,4R)-6,7-difluoro-N-[4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 166853448

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide?
The IUPAC name of N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide (CID 138632388) is N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide.
What is the SMILES notation for N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide?
The canonical SMILES for N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide is C=C(CCNC(=O)COc1ccc(F)c(F)c1)NC(=O)COc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide?
The InChIKey is VROBMVQTRDKMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O6/c1-12(6-7-26-19(28)10-30-13-2-4-15(22)16(23)8-13)27-20(29)11-31-14-3-5-17-18(9-14)33-21(24,25)32-17/h2-5,8-9H,1,6-7,10-11H2,(H,26,28)(H,27,29).
What are the key properties of N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide?
N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide has a molecular weight of 470.38 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]but-3-enyl]-2-(3,4-difluorophenoxy)acetamide is sourced from PubChem (CID 138632388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).