2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide

C20H21ClF4N4O6 — CID 138632731

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNC(=O)COc1cnn(CC(F)(F)F)c(=O)c1
InChIInChI=1S/C20H21ClF4N4O6/c21-15-2-1-13(5-16(15)22)34-9-17(31)26-4-3-12(30)7-27-18(32)10-35-14-6-19(33)29(28-8-14)11-20(23,24)25/h1-2,5-6,8,12,30H,3-4,7,9-11H2,(H,26,31)(H,27,32)
InChIKeyCMWHMVHEKSLEFT-UHFFFAOYSA-N
MW524.86 g/mol
LogP1.04
Rot. Bonds12

About 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide (PubChem CID 138632731) has the molecular formula C20H21ClF4N4O6 and a molecular weight of 524.86 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide
PubChem CID138632731
Molecular FormulaC20H21ClF4N4O6
Molecular Weight524.86 g/mol
Exact Mass524.11
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNC(=O)COc1cnn(CC(F)(F)F)c(=O)c1
InChIInChI=1S/C20H21ClF4N4O6/c21-15-2-1-13(5-16(15)22)34-9-17(31)26-4-3-12(30)7-27-18(32)10-35-14-6-19(33)29(28-8-14)11-20(23,24)25/h1-2,5-6,8,12,30H,3-4,7,9-11H2,(H,26,31)(H,27,32)
InChIKeyCMWHMVHEKSLEFT-UHFFFAOYSA-N
XLogP1.04
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.86
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide
CID 155303096
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
CID 155264762
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[2-(methoxymethyl)phenoxy]acetyl]amino]butyl]acetamide
CID 155303129
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide (CID 138632731) is 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NCCC(O)CNC(=O)COc1cnn(CC(F)(F)F)c(=O)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide?
The InChIKey is CMWHMVHEKSLEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N4O6/c21-15-2-1-13(5-16(15)22)34-9-17(31)26-4-3-12(30)7-27-18(32)10-35-14-6-19(33)29(28-8-14)11-20(23,24)25/h1-2,5-6,8,12,30H,3-4,7,9-11H2,(H,26,31)(H,27,32).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide has a molecular weight of 524.86 g/mol, XLogP of 1.04, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide is sourced from PubChem (CID 138632731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).