methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate

C23H20F3N3O4 — CID 11453927

IUPACmethyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIInChI=1S/C23H20F3N3O4/c1-22(2,21(31)32-3)29-20(30)19-27-12-11-17(28-19)15-8-6-7-14(13-15)16-9-4-5-10-18(16)33-23(24,25)26/h4-13H,1-3H3,(H,29,30)
InChIKeyQOXNGWSGYVDVSH-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.39
Rot. Bonds6

About methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate

methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate (PubChem CID 11453927) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate
PubChem CID11453927
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Namemethyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIInChI=1S/C23H20F3N3O4/c1-22(2,21(31)32-3)29-20(30)19-27-12-11-17(28-19)15-8-6-7-14(13-15)16-9-4-5-10-18(16)33-23(24,25)26/h4-13H,1-3H3,(H,29,30)
InChIKeyQOXNGWSGYVDVSH-UHFFFAOYSA-N
XLogP4.39
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate (CID 11453927) is methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1.
What is the InChIKey of methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate?
The InChIKey is QOXNGWSGYVDVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-22(2,21(31)32-3)29-20(30)19-27-12-11-17(28-19)15-8-6-7-14(13-15)16-9-4-5-10-18(16)33-23(24,25)26/h4-13H,1-3H3,(H,29,30).
What are the key properties of methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate?
methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate has a molecular weight of 459.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 11453927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).