methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

C21H15ClF3N3O4 — CID 10217230

IUPACmethyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C21H15ClF3N3O4/c1-31-19(29)18-11-15(8-9-26-18)32-14-5-2-12(3-6-14)27-20(30)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,27,28,30)
InChIKeyMZUBVPBNBBPHLG-UHFFFAOYSA-N
MW465.82 g/mol
LogP5.98
Rot. Bonds5

About methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (PubChem CID 10217230) has the molecular formula C21H15ClF3N3O4 and a molecular weight of 465.82 g/mol. Its IUPAC name is methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
PubChem CID10217230
Molecular FormulaC21H15ClF3N3O4
Molecular Weight465.82 g/mol
Exact Mass465.07
IUPAC Namemethyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C21H15ClF3N3O4/c1-31-19(29)18-11-15(8-9-26-18)32-14-5-2-12(3-6-14)27-20(30)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,27,28,30)
InChIKeyMZUBVPBNBBPHLG-UHFFFAOYSA-N
XLogP5.98
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.82
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (CID 10217230) is methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is COC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?
The InChIKey is MZUBVPBNBBPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O4/c1-31-19(29)18-11-15(8-9-26-18)32-14-5-2-12(3-6-14)27-20(30)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,27,28,30).
What are the key properties of methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?
methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate has a molecular weight of 465.82 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 10217230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).