4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid

C25H22ClF3N4O6 — CID 118293269

IUPAC4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
SMILESCC(=O)NCCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Oc2ccnc(C(=O)O)c2)cc1
InChIInChI=1S/C25H22ClF3N4O6/c1-14(34)30-8-9-38-22-12-19(26)18(25(27,28)29)11-20(22)33-24(37)32-13-15-2-4-16(5-3-15)39-17-6-7-31-21(10-17)23(35)36/h2-7,10-12H,8-9,13H2,1H3,(H,30,34)(H,35,36)(H2,32,33,37)
InChIKeyZQJYIVYOKCXGPK-UHFFFAOYSA-N
MW566.92 g/mol
LogP5.08
Rot. Bonds10

About 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid

4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 118293269) has the molecular formula C25H22ClF3N4O6 and a molecular weight of 566.92 g/mol. Its IUPAC name is 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
PubChem CID118293269
Molecular FormulaC25H22ClF3N4O6
Molecular Weight566.92 g/mol
Exact Mass566.12
IUPAC Name4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
SMILESCC(=O)NCCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Oc2ccnc(C(=O)O)c2)cc1
InChIInChI=1S/C25H22ClF3N4O6/c1-14(34)30-8-9-38-22-12-19(26)18(25(27,28)29)11-20(22)33-24(37)32-13-15-2-4-16(5-3-15)39-17-6-7-31-21(10-17)23(35)36/h2-7,10-12H,8-9,13H2,1H3,(H,30,34)(H,35,36)(H2,32,33,37)
InChIKeyZQJYIVYOKCXGPK-UHFFFAOYSA-N
XLogP5.08
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid with MolForge

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Related Compounds

4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293320
1-[4-chloro-2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 118293364
4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 118301619
4-[4-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044907
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293271
4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044519
4-[4-[[(5-methyl-2-piperidin-4-yloxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293335
4-[4-[[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 56952741
4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044140
4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919817
methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate
CID 154296646
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid (CID 118293269) is 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid is CC(=O)NCCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)NCc1ccc(Oc2ccnc(C(=O)O)c2)cc1.
What is the InChIKey of 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is ZQJYIVYOKCXGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O6/c1-14(34)30-8-9-38-22-12-19(26)18(25(27,28)29)11-20(22)33-24(37)32-13-15-2-4-16(5-3-15)39-17-6-7-31-21(10-17)23(35)36/h2-7,10-12H,8-9,13H2,1H3,(H,30,34)(H,35,36)(H2,32,33,37).
What are the key properties of 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid?
4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 566.92 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 118293269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).