2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid

C18H20F6N2O6 — CID 159424937

IUPAC2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCC(OC(=O)N1CCN(Cc2cc(OCC(=O)O)cc(OC(F)(F)F)c2)CC1)C(F)(F)F
InChIInChI=1S/C18H20F6N2O6/c1-11(17(19,20)21)31-16(29)26-4-2-25(3-5-26)9-12-6-13(30-10-15(27)28)8-14(7-12)32-18(22,23)24/h6-8,11H,2-5,9-10H2,1H3,(H,27,28)
InChIKeyKVQXOLSYYDNQAY-UHFFFAOYSA-N
MW474.35 g/mol
LogP3.25
Rot. Bonds7

About 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid

2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 159424937) has the molecular formula C18H20F6N2O6 and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID159424937
Molecular FormulaC18H20F6N2O6
Molecular Weight474.35 g/mol
Exact Mass474.12
IUPAC Name2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCC(OC(=O)N1CCN(Cc2cc(OCC(=O)O)cc(OC(F)(F)F)c2)CC1)C(F)(F)F
InChIInChI=1S/C18H20F6N2O6/c1-11(17(19,20)21)31-16(29)26-4-2-25(3-5-26)9-12-6-13(30-10-15(27)28)8-14(7-12)32-18(22,23)24/h6-8,11H,2-5,9-10H2,1H3,(H,27,28)
InChIKeyKVQXOLSYYDNQAY-UHFFFAOYSA-N
XLogP3.25
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 130455557
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 130455532
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-prop-1-ynylphenyl)methyl]piperazine-1-carboxylate
CID 134509420
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
2-[[1-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidin-4-yl]amino]acetic acid
CID 162242868
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
4-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]morpholine-3-carboxylic acid
CID 130455555
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxy-5-cyanophenyl]methyl]piperazine-1-carboxylate
CID 146263460
tert-butyl 4-[[3-(3-methoxy-2,2-dimethyl-3-oxopropoxy)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2,2-dimethyl-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenoxy]propanoic acid
CID 161491360
1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157096185
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid (CID 159424937) is 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid is CC(OC(=O)N1CCN(Cc2cc(OCC(=O)O)cc(OC(F)(F)F)c2)CC1)C(F)(F)F.
What is the InChIKey of 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is KVQXOLSYYDNQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O6/c1-11(17(19,20)21)31-16(29)26-4-2-25(3-5-26)9-12-6-13(30-10-15(27)28)8-14(7-12)32-18(22,23)24/h6-8,11H,2-5,9-10H2,1H3,(H,27,28).
What are the key properties of 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 474.35 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 159424937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).