[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate

C23H20F3N5O6 — CID 118301675

IUPAC[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(F)(F)F)cn(COC=O)c3=O)cc2)ccn1
InChIInChI=1S/C23H20F3N5O6/c1-27-20(33)18-9-17(6-7-28-18)37-16-4-2-14(3-5-16)10-29-22(35)30-19-8-15(23(24,25)26)11-31(21(19)34)12-36-13-32/h2-9,11,13H,10,12H2,1H3,(H,27,33)(H2,29,30,35)
InChIKeyRUUFVEXXFSXBHY-UHFFFAOYSA-N
MW519.44 g/mol
LogP2.87
Rot. Bonds9

About [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate

[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate (PubChem CID 118301675) has the molecular formula C23H20F3N5O6 and a molecular weight of 519.44 g/mol. Its IUPAC name is [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate.

Molecular Properties

Compound Name[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate
PubChem CID118301675
Molecular FormulaC23H20F3N5O6
Molecular Weight519.44 g/mol
Exact Mass519.14
IUPAC Name[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(F)(F)F)cn(COC=O)c3=O)cc2)ccn1
InChIInChI=1S/C23H20F3N5O6/c1-27-20(33)18-9-17(6-7-28-18)37-16-4-2-14(3-5-16)10-29-22(35)30-19-8-15(23(24,25)26)11-31(21(19)34)12-36-13-32/h2-9,11,13H,10,12H2,1H3,(H,27,33)(H2,29,30,35)
InChIKeyRUUFVEXXFSXBHY-UHFFFAOYSA-N
XLogP2.87
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
N-methyl-4-[4-[2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethoxy]phenoxy]pyridine-2-carboxamide
CID 90044425
4-[2-fluoro-4-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044507
4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 118301619
N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 142886664
1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea
CID 90043513
4-[4-[[[3-(dimethylamino)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044455
methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate
CID 154296646
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate?
The IUPAC name of [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate (CID 118301675) is [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate.
What is the SMILES notation for [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate?
The canonical SMILES for [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate is CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C(F)(F)F)cn(COC=O)c3=O)cc2)ccn1.
What is the InChIKey of [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate?
The InChIKey is RUUFVEXXFSXBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O6/c1-27-20(33)18-9-17(6-7-28-18)37-16-4-2-14(3-5-16)10-29-22(35)30-19-8-15(23(24,25)26)11-31(21(19)34)12-36-13-32/h2-9,11,13H,10,12H2,1H3,(H,27,33)(H2,29,30,35).
What are the key properties of [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate?
[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate has a molecular weight of 519.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate is sourced from PubChem (CID 118301675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).