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

C17H16F3N5O5 — CID 155250224

IUPAC4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCC(Oc3nn[nH]c3C(=O)O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N5O3.C2HF3O2/c16-9-10-1-3-11(4-2-10)20-7-5-12(6-8-20)23-14-13(15(21)22)17-19-18-14;3-2(4,5)1(6)7/h1-4,12H,5-8H2,(H,21,22)(H,17,18,19);(H,6,7)
InChIKeyMSNXTPPWAIDRAP-UHFFFAOYSA-N
MW427.34 g/mol
LogP2.06
Rot. Bonds4

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

4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250224) has the molecular formula C17H16F3N5O5 and a molecular weight of 427.34 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250224
Molecular FormulaC17H16F3N5O5
Molecular Weight427.34 g/mol
Exact Mass427.11
IUPAC Name4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N2CCC(Oc3nn[nH]c3C(=O)O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N5O3.C2HF3O2/c16-9-10-1-3-11(4-2-10)20-7-5-12(6-8-20)23-14-13(15(21)22)17-19-18-14;3-2(4,5)1(6)7/h1-4,12H,5-8H2,(H,21,22)(H,17,18,19);(H,6,7)
InChIKeyMSNXTPPWAIDRAP-UHFFFAOYSA-N
XLogP2.06
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250224) is 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is N#Cc1ccc(N2CCC(Oc3nn[nH]c3C(=O)O)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MSNXTPPWAIDRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3.C2HF3O2/c16-9-10-1-3-11(4-2-10)20-7-5-12(6-8-20)23-14-13(15(21)22)17-19-18-14;3-2(4,5)1(6)7/h1-4,12H,5-8H2,(H,21,22)(H,17,18,19);(H,6,7).
What are the key properties of 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 427.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).