methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate

C22H19F3N4O3 — CID 90041912

IUPACmethyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H19F3N4O3/c1-13-8-16(14-4-3-5-15(10-14)20(31)27-12-19(30)32-2)11-17(9-13)28-21-26-7-6-18(29-21)22(23,24)25/h3-11H,12H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyVGXUUWJAABMAJJ-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.12
Rot. Bonds6

About methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate

methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate (PubChem CID 90041912) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate
PubChem CID90041912
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Namemethyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H19F3N4O3/c1-13-8-16(14-4-3-5-15(10-14)20(31)27-12-19(30)32-2)11-17(9-13)28-21-26-7-6-18(29-21)22(23,24)25/h3-11H,12H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyVGXUUWJAABMAJJ-UHFFFAOYSA-N
XLogP4.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 90041495
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid
CID 129010770
2-(2-fluoroethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294806
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate
CID 131735889
3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide
CID 118307525
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
CID 135221265
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid
CID 73294968
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate (CID 90041912) is methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate?
The InChIKey is VGXUUWJAABMAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13-8-16(14-4-3-5-15(10-14)20(31)27-12-19(30)32-2)11-17(9-13)28-21-26-7-6-18(29-21)22(23,24)25/h3-11H,12H2,1-2H3,(H,27,31)(H,26,28,29).
What are the key properties of methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate?
methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate has a molecular weight of 444.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate is sourced from PubChem (CID 90041912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).