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

C27H32F3N3O4 — CID 151788626

IUPAC2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1)N(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1noc(C(C)C)n1
InChIInChI=1S/C27H32F3N3O4/c1-6-22(19-9-11-20(12-10-19)27(28,29)30)33(25-31-23(17(2)3)37-32-25)16-15-18-7-13-21(14-8-18)36-26(4,5)24(34)35/h7-14,17,22H,6,15-16H2,1-5H3,(H,34,35)
InChIKeyRWDJCQSWDCOWCA-UHFFFAOYSA-N
MW519.56 g/mol
LogP6.65
Rot. Bonds11

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

2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid (PubChem CID 151788626) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid
PubChem CID151788626
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1)N(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1noc(C(C)C)n1
InChIInChI=1S/C27H32F3N3O4/c1-6-22(19-9-11-20(12-10-19)27(28,29)30)33(25-31-23(17(2)3)37-32-25)16-15-18-7-13-21(14-8-18)36-26(4,5)24(34)35/h7-14,17,22H,6,15-16H2,1-5H3,(H,34,35)
InChIKeyRWDJCQSWDCOWCA-UHFFFAOYSA-N
XLogP6.65
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
CID 11305970
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803223
2-methyl-2-[4-[3-[2-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 11306055
2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid
CID 59643368
2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid (CID 151788626) is 2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid is CCC(c1ccc(C(F)(F)F)cc1)N(CCc1ccc(OC(C)(C)C(=O)O)cc1)c1noc(C(C)C)n1.
What is the InChIKey of 2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid?
The InChIKey is RWDJCQSWDCOWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-6-22(19-9-11-20(12-10-19)27(28,29)30)33(25-31-23(17(2)3)37-32-25)16-15-18-7-13-21(14-8-18)36-26(4,5)24(34)35/h7-14,17,22H,6,15-16H2,1-5H3,(H,34,35).
What are the key properties of 2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid?
2-methyl-2-[4-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid has a molecular weight of 519.56 g/mol, XLogP of 6.65, 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-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-[1-[4-(trifluoromethyl)phenyl]propyl]amino]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 151788626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).