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

C30H30F3N3O4 — CID 59643368

IUPAC2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid
SMILESCc1cccc(-c2nc(N(CCCc3cccc(OC(C)(C)C(=O)O)c3)Cc3ccc(C(F)(F)F)cc3)no2)c1
InChIInChI=1S/C30H30F3N3O4/c1-20-7-4-10-23(17-20)26-34-28(35-40-26)36(19-22-12-14-24(15-13-22)30(31,32)33)16-6-9-21-8-5-11-25(18-21)39-29(2,3)27(37)38/h4-5,7-8,10-15,17-18H,6,9,16,19H2,1-3H3,(H,37,38)
InChIKeyRMAUOWAZELUCAC-UHFFFAOYSA-N
MW553.58 g/mol
LogP6.95
Rot. Bonds11

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

2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid (PubChem CID 59643368) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid
PubChem CID59643368
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid
SMILESCc1cccc(-c2nc(N(CCCc3cccc(OC(C)(C)C(=O)O)c3)Cc3ccc(C(F)(F)F)cc3)no2)c1
InChIInChI=1S/C30H30F3N3O4/c1-20-7-4-10-23(17-20)26-34-28(35-40-26)36(19-22-12-14-24(15-13-22)30(31,32)33)16-6-9-21-8-5-11-25(18-21)39-29(2,3)27(37)38/h4-5,7-8,10-15,17-18H,6,9,16,19H2,1-3H3,(H,37,38)
InChIKeyRMAUOWAZELUCAC-UHFFFAOYSA-N
XLogP6.95
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-methyl-3-[1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-yl]phenyl] propanoate
CID 91585515
2-[3-[3-[1,3-benzoxazol-2-yl-[[2,4-bis(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]-2-methylpropanoic acid
CID 59643357
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 18766460
2-methyl-2-[4-[2-[[5-[3-(trifluoromethyl)phenyl]-1,3-diazabicyclo[4.1.0]hepta-2,4-dien-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]propanoic acid
CID 142803091
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
2-[2-chloro-4-[2-[[3-(1,1-difluoroethoxy)phenyl]methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803058
2-[3-[4-[[amino-[(4-methylphenyl)methyl]carbamoyl]-propylamino]pent-4-enyl]phenoxy]-2-methylpropanoic acid
CID 89293737
2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643450
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
2-[4-[2-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl-(6-methyl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 162579037
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid?
The IUPAC name of 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) is 2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid is Cc1cccc(-c2nc(N(CCCc3cccc(OC(C)(C)C(=O)O)c3)Cc3ccc(C(F)(F)F)cc3)no2)c1.
What is the InChIKey of 2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid?
The InChIKey is RMAUOWAZELUCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-20-7-4-10-23(17-20)26-34-28(35-40-26)36(19-22-12-14-24(15-13-22)30(31,32)33)16-6-9-21-8-5-11-25(18-21)39-29(2,3)27(37)38/h4-5,7-8,10-15,17-18H,6,9,16,19H2,1-3H3,(H,37,38).
What are the key properties of 2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid?
2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid has a molecular weight of 553.58 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 59643368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).