methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate

C22H15ClF3N3O5 — CID 2727137

IUPACmethyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H15ClF3N3O5/c1-33-20(31)15-11-27-18(10-16(15)22(24,25)26)34-13-8-6-12(7-9-13)28-21(32)29-19(30)14-4-2-3-5-17(14)23/h2-11H,1H3,(H2,28,29,30,32)
InChIKeyJJBVSCWOFJUPCW-UHFFFAOYSA-N
MW493.83 g/mol
LogP5.29
Rot. Bonds5

About methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2727137) has the molecular formula C22H15ClF3N3O5 and a molecular weight of 493.83 g/mol. Its IUPAC name is methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2727137
Molecular FormulaC22H15ClF3N3O5
Molecular Weight493.83 g/mol
Exact Mass493.07
IUPAC Namemethyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H15ClF3N3O5/c1-33-20(31)15-11-27-18(10-16(15)22(24,25)26)34-13-8-6-12(7-9-13)28-21(32)29-19(30)14-4-2-3-5-17(14)23/h2-11H,1H3,(H2,28,29,30,32)
InChIKeyJJBVSCWOFJUPCW-UHFFFAOYSA-N
XLogP5.29
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 2727137) is methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is JJBVSCWOFJUPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O5/c1-33-20(31)15-11-27-18(10-16(15)22(24,25)26)34-13-8-6-12(7-9-13)28-21(32)29-19(30)14-4-2-3-5-17(14)23/h2-11H,1H3,(H2,28,29,30,32).
What are the key properties of methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 493.83 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(2-chlorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2727137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).