2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid

C17H16F6N4O5 — CID 155250317

IUPAC2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H15F3N4O3.C2HF3O2/c16-15(17,18)9-1-3-10(4-2-9)22-7-5-11(6-8-22)25-13-12(14(23)24)19-21-20-13;3-2(4,5)1(6)7/h1-4,11H,5-8H2,(H,23,24)(H,19,20,21);(H,6,7)
InChIKeyXUMCXQINKWKLIN-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.20
Rot. Bonds4

About 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid

2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid (PubChem CID 155250317) has the molecular formula C17H16F6N4O5 and a molecular weight of 470.33 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
PubChem CID155250317
Molecular FormulaC17H16F6N4O5
Molecular Weight470.33 g/mol
Exact Mass470.10
IUPAC Name2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H15F3N4O3.C2HF3O2/c16-15(17,18)9-1-3-10(4-2-9)22-7-5-11(6-8-22)25-13-12(14(23)24)19-21-20-13;3-2(4,5)1(6)7/h1-4,11H,5-8H2,(H,23,24)(H,19,20,21);(H,6,7)
InChIKeyXUMCXQINKWKLIN-UHFFFAOYSA-N
XLogP3.20
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid (CID 155250317) is 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid is O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid?
The InChIKey is XUMCXQINKWKLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3.C2HF3O2/c16-15(17,18)9-1-3-10(4-2-9)22-7-5-11(6-8-22)25-13-12(14(23)24)19-21-20-13;3-2(4,5)1(6)7/h1-4,11H,5-8H2,(H,23,24)(H,19,20,21);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid?
2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid has a molecular weight of 470.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155250317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).