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

C20H16F3N3O2 — CID 90041495

IUPACmethyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C20H16F3N3O2/c1-12-8-15(13-4-3-5-14(10-13)18(27)28-2)11-16(9-12)25-19-24-7-6-17(26-19)20(21,22)23/h3-11H,1-2H3,(H,24,25,26)
InChIKeyXMSIWQLUKFGNSN-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.00
Rot. Bonds4

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

methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate (PubChem CID 90041495) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
PubChem CID90041495
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Namemethyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C20H16F3N3O2/c1-12-8-15(13-4-3-5-14(10-13)18(27)28-2)11-16(9-12)25-19-24-7-6-17(26-19)20(21,22)23/h3-11H,1-2H3,(H,24,25,26)
InChIKeyXMSIWQLUKFGNSN-UHFFFAOYSA-N
XLogP5.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate
CID 90041912
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
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
methyl 6-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxylate
CID 67430861
4-[[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]methyl]benzoic acid
CID 129010770
methyl 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclopropyl]benzoate
CID 67432786
3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide
CID 118307525
2-(2-fluoroethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294806
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate?
The IUPAC name of methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate (CID 90041495) is methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate?
The canonical SMILES for methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate is COC(=O)c1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate?
The InChIKey is XMSIWQLUKFGNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-12-8-15(13-4-3-5-14(10-13)18(27)28-2)11-16(9-12)25-19-24-7-6-17(26-19)20(21,22)23/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate?
methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate has a molecular weight of 387.36 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate is sourced from PubChem (CID 90041495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).