2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid

C28H34F3N3O4 — CID 142803276

IUPAC2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid
SMILESCC(C)c1nc(CN(Cc2ccc(C(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)cc2)no1
InChIInChI=1S/C28H34F3N3O4/c1-18(2)24-32-23(33-38-24)16-34(15-19-7-9-21(10-8-19)28(29,30)31)17-26(3,4)20-11-13-22(14-12-20)37-27(5,6)25(35)36/h7-14,18H,15-17H2,1-6H3,(H,35,36)
InChIKeyXMTVUEZNLTUIOI-UHFFFAOYSA-N
MW533.59 g/mol
LogP6.43
Rot. Bonds11

About 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid

2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid (PubChem CID 142803276) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid
PubChem CID142803276
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid
SMILESCC(C)c1nc(CN(Cc2ccc(C(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)cc2)no1
InChIInChI=1S/C28H34F3N3O4/c1-18(2)24-32-23(33-38-24)16-34(15-19-7-9-21(10-8-19)28(29,30)31)17-26(3,4)20-11-13-22(14-12-20)37-27(5,6)25(35)36/h7-14,18H,15-17H2,1-6H3,(H,35,36)
InChIKeyXMTVUEZNLTUIOI-UHFFFAOYSA-N
XLogP6.43
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid (CID 142803276) is 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid is CC(C)c1nc(CN(Cc2ccc(C(F)(F)F)cc2)CC(C)(C)c2ccc(OC(C)(C)C(=O)O)cc2)no1.
What is the InChIKey of 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid?
The InChIKey is XMTVUEZNLTUIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-18(2)24-32-23(33-38-24)16-34(15-19-7-9-21(10-8-19)28(29,30)31)17-26(3,4)20-11-13-22(14-12-20)37-27(5,6)25(35)36/h7-14,18H,15-17H2,1-6H3,(H,35,36).
What are the key properties of 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid has a molecular weight of 533.59 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[2-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 142803276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).