2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid

C15H15F3N4O5 — CID 120698577

IUPAC2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)COc2ccccc2OCC(F)(F)F)nn1
InChIInChI=1S/C15H15F3N4O5/c16-15(17,18)9-27-12-4-2-1-3-11(12)26-8-13(23)19-5-10-6-22(21-20-10)7-14(24)25/h1-4,6H,5,7-9H2,(H,19,23)(H,24,25)
InChIKeyVHNWEZYHNBKLFX-UHFFFAOYSA-N
MW388.30 g/mol
LogP1.00
Rot. Bonds9

About 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698577) has the molecular formula C15H15F3N4O5 and a molecular weight of 388.30 g/mol. Its IUPAC name is 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698577
Molecular FormulaC15H15F3N4O5
Molecular Weight388.30 g/mol
Exact Mass388.10
IUPAC Name2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)COc2ccccc2OCC(F)(F)F)nn1
InChIInChI=1S/C15H15F3N4O5/c16-15(17,18)9-27-12-4-2-1-3-11(12)26-8-13(23)19-5-10-6-22(21-20-10)7-14(24)25/h1-4,6H,5,7-9H2,(H,19,23)(H,24,25)
InChIKeyVHNWEZYHNBKLFX-UHFFFAOYSA-N
XLogP1.00
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698922
2-[4-[[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697881
2-[4-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698776
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
2-[4-[[[2-[3-(2-methylpropoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698966
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
2-[4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698154
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
2-[4-[[4-(2,4-difluorophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120697968
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120699011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698577) is 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)COc2ccccc2OCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is VHNWEZYHNBKLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O5/c16-15(17,18)9-27-12-4-2-1-3-11(12)26-8-13(23)19-5-10-6-22(21-20-10)7-14(24)25/h1-4,6H,5,7-9H2,(H,19,23)(H,24,25).
What are the key properties of 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 388.30 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).