methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate

C25H22ClF3N4O6 — CID 154296646

IUPACmethyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3c(OCC(=O)OC)cc(Cl)cc3C(F)(F)F)cc2)ccn1
InChIInChI=1S/C25H22ClF3N4O6/c1-30-23(35)19-11-17(7-8-31-19)39-16-5-3-14(4-6-16)12-32-24(36)33-22-18(25(27,28)29)9-15(26)10-20(22)38-13-21(34)37-2/h3-11H,12-13H2,1-2H3,(H,30,35)(H2,32,33,36)
InChIKeySIHPZACFFCYFRM-UHFFFAOYSA-N
MW566.92 g/mol
LogP4.78
Rot. Bonds9

About methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate

methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate (PubChem CID 154296646) has the molecular formula C25H22ClF3N4O6 and a molecular weight of 566.92 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate
PubChem CID154296646
Molecular FormulaC25H22ClF3N4O6
Molecular Weight566.92 g/mol
Exact Mass566.12
IUPAC Namemethyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3c(OCC(=O)OC)cc(Cl)cc3C(F)(F)F)cc2)ccn1
InChIInChI=1S/C25H22ClF3N4O6/c1-30-23(35)19-11-17(7-8-31-19)39-16-5-3-14(4-6-16)12-32-24(36)33-22-18(25(27,28)29)9-15(26)10-20(22)38-13-21(34)37-2/h3-11H,12-13H2,1-2H3,(H,30,35)(H2,32,33,36)
InChIKeySIHPZACFFCYFRM-UHFFFAOYSA-N
XLogP4.78
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.92
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate with MolForge

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Related Compounds

4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 73388161
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 142886664
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-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate
CID 118301675
4-[4-[[[3-(dimethylamino)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044455
4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293320
4-[2-fluoro-4-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044507
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[[2-(2-acetamidoethoxy)-4-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293269

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate (CID 154296646) is methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate is CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3c(OCC(=O)OC)cc(Cl)cc3C(F)(F)F)cc2)ccn1.
What is the InChIKey of methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is SIHPZACFFCYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O6/c1-30-23(35)19-11-17(7-8-31-19)39-16-5-3-14(4-6-16)12-32-24(36)33-22-18(25(27,28)29)9-15(26)10-20(22)38-13-21(34)37-2/h3-11H,12-13H2,1-2H3,(H,30,35)(H2,32,33,36).
What are the key properties of methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate?
methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 566.92 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 154296646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).