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

C22H18F3N3O4 — CID 11305358

IUPAC2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1)C(=O)O
InChIInChI=1S/C22H18F3N3O4/c1-21(2,20(30)31)28-19(29)18-26-11-10-16(27-18)14-7-5-6-13(12-14)15-8-3-4-9-17(15)32-22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,30,31)
InChIKeyBHTIKAVESCRULL-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.30
Rot. Bonds6

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

2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 11305358) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid
PubChem CID11305358
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1)C(=O)O
InChIInChI=1S/C22H18F3N3O4/c1-21(2,20(30)31)28-19(29)18-26-11-10-16(27-18)14-7-5-6-13(12-14)15-8-3-4-9-17(15)32-22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,30,31)
InChIKeyBHTIKAVESCRULL-UHFFFAOYSA-N
XLogP4.30
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid (CID 11305358) is 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid is CC(C)(NC(=O)c1nccc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid?
The InChIKey is BHTIKAVESCRULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-21(2,20(30)31)28-19(29)18-26-11-10-16(27-18)14-7-5-6-13(12-14)15-8-3-4-9-17(15)32-22(23,24)25/h3-12H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 445.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11305358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).