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

C22H14F5N3O5 — CID 2727138

IUPACmethyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H14F5N3O5/c1-34-20(32)13-10-28-17(9-14(13)22(25,26)27)35-12-7-5-11(6-8-12)29-21(33)30-19(31)18-15(23)3-2-4-16(18)24/h2-10H,1H3,(H2,29,30,31,33)
InChIKeyGCKKLVWUBGMWAA-UHFFFAOYSA-N
MW495.36 g/mol
LogP4.92
Rot. Bonds5

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

methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2727138) has the molecular formula C22H14F5N3O5 and a molecular weight of 495.36 g/mol. Its IUPAC name is methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2727138
Molecular FormulaC22H14F5N3O5
Molecular Weight495.36 g/mol
Exact Mass495.09
IUPAC Namemethyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H14F5N3O5/c1-34-20(32)13-10-28-17(9-14(13)22(25,26)27)35-12-7-5-11(6-8-12)29-21(33)30-19(31)18-15(23)3-2-4-16(18)24/h2-10H,1H3,(H2,29,30,31,33)
InChIKeyGCKKLVWUBGMWAA-UHFFFAOYSA-N
XLogP4.92
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 2727138) is methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(Oc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1C(F)(F)F.
What is the InChIKey of methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is GCKKLVWUBGMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N3O5/c1-34-20(32)13-10-28-17(9-14(13)22(25,26)27)35-12-7-5-11(6-8-12)29-21(33)30-19(31)18-15(23)3-2-4-16(18)24/h2-10H,1H3,(H2,29,30,31,33).
What are the key properties of methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 495.36 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(2,6-difluorobenzoyl)carbamoylamino]phenoxy]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2727138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).