N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide

C22H21F3N4O5 — CID 118908037

IUPACN-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide
SMILESCNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O5/c1-26-19(30)13-7-5-6-8-15(13)34-20-14(22(23,24)25)11-27-21(29-20)28-12-9-16(31-2)18(33-4)17(10-12)32-3/h5-11H,1-4H3,(H,26,30)(H,27,28,29)
InChIKeyXLPATZSJFXZHBH-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.42
Rot. Bonds8

About N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide

N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide (PubChem CID 118908037) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide
PubChem CID118908037
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC NameN-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide
SMILESCNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O5/c1-26-19(30)13-7-5-6-8-15(13)34-20-14(22(23,24)25)11-27-21(29-20)28-12-9-16(31-2)18(33-4)17(10-12)32-3/h5-11H,1-4H3,(H,26,30)(H,27,28,29)
InChIKeyXLPATZSJFXZHBH-UHFFFAOYSA-N
XLogP4.42
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide (CID 118908037) is N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide is CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide?
The InChIKey is XLPATZSJFXZHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5/c1-26-19(30)13-7-5-6-8-15(13)34-20-14(22(23,24)25)11-27-21(29-20)28-12-9-16(31-2)18(33-4)17(10-12)32-3/h5-11H,1-4H3,(H,26,30)(H,27,28,29).
What are the key properties of N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide?
N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide has a molecular weight of 478.43 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 118908037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).