2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid

C23H23F3N4O5 — CID 138669567

IUPAC2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid
SMILESCC(CNOCc1ccccc1CC(=O)O)CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C23H23F3N4O5/c1-14(12-28-34-13-18-5-3-2-4-17(18)10-19(31)32)11-27-21(33)16-8-6-15(7-9-16)20-29-22(35-30-20)23(24,25)26/h2-9,14,28H,10-13H2,1H3,(H,27,33)(H,31,32)
InChIKeyNKEUBWXSJBPCAS-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.47
Rot. Bonds11

About 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid

2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid (PubChem CID 138669567) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid
PubChem CID138669567
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid
SMILESCC(CNOCc1ccccc1CC(=O)O)CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C23H23F3N4O5/c1-14(12-28-34-13-18-5-3-2-4-17(18)10-19(31)32)11-27-21(33)16-8-6-15(7-9-16)20-29-22(35-30-20)23(24,25)26/h2-9,14,28H,10-13H2,1H3,(H,27,33)(H,31,32)
InChIKeyNKEUBWXSJBPCAS-UHFFFAOYSA-N
XLogP3.47
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(Z)-3-chloroprop-2-enoxy]amino]propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138667709
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886
N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86777421
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-[(2Z)-2-propan-2-yloxyiminoethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629876
N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide
CID 163321921
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
3-methoxy-2-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
CID 120531759
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid (CID 138669567) is 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid is CC(CNOCc1ccccc1CC(=O)O)CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid?
The InChIKey is NKEUBWXSJBPCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c1-14(12-28-34-13-18-5-3-2-4-17(18)10-19(31)32)11-27-21(33)16-8-6-15(7-9-16)20-29-22(35-30-20)23(24,25)26/h2-9,14,28H,10-13H2,1H3,(H,27,33)(H,31,32).
What are the key properties of 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid?
2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid has a molecular weight of 492.45 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-methyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]propyl]amino]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 138669567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).