2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid

C24H19F6N3O4 — CID 11249497

IUPAC2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H19F6N3O4/c1-22(2,21(35)36)37-16-9-3-13(4-10-16)11-32-20(34)17-12-31-19(33-18(17)24(28,29)30)14-5-7-15(8-6-14)23(25,26)27/h3-10,12H,11H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyBLUJIOXHKNLKNT-UHFFFAOYSA-N
MW527.42 g/mol
LogP5.35
Rot. Bonds7

About 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid

2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 11249497) has the molecular formula C24H19F6N3O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID11249497
Molecular FormulaC24H19F6N3O4
Molecular Weight527.42 g/mol
Exact Mass527.13
IUPAC Name2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H19F6N3O4/c1-22(2,21(35)36)37-16-9-3-13(4-10-16)11-32-20(34)17-12-31-19(33-18(17)24(28,29)30)14-5-7-15(8-6-14)23(25,26)27/h3-10,12H,11H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyBLUJIOXHKNLKNT-UHFFFAOYSA-N
XLogP5.35
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.35
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-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 11249497) is 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(CNC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is BLUJIOXHKNLKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O4/c1-22(2,21(35)36)37-16-9-3-13(4-10-16)11-32-20(34)17-12-31-19(33-18(17)24(28,29)30)14-5-7-15(8-6-14)23(25,26)27/h3-10,12H,11H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 527.42 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11249497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).