(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate

C17H14F3N5O4 — CID 155250227

IUPAC(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
SMILESN#Cc1ccc(N2CCC(Oc3nn[nH]c3C(=O)OC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H14F3N5O4/c18-17(19,20)16(27)29-15(26)13-14(23-24-22-13)28-12-5-7-25(8-6-12)11-3-1-10(9-21)2-4-11/h1-4,12H,5-8H2,(H,22,23,24)
InChIKeyGTOMLXMXKRWEBJ-UHFFFAOYSA-N
MW409.32 g/mol
LogP1.97
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate

(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate (PubChem CID 155250227) has the molecular formula C17H14F3N5O4 and a molecular weight of 409.32 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
PubChem CID155250227
Molecular FormulaC17H14F3N5O4
Molecular Weight409.32 g/mol
Exact Mass409.10
IUPAC Name(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
SMILESN#Cc1ccc(N2CCC(Oc3nn[nH]c3C(=O)OC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H14F3N5O4/c18-17(19,20)16(27)29-15(26)13-14(23-24-22-13)28-12-5-7-25(8-6-12)11-3-1-10(9-21)2-4-11/h1-4,12H,5-8H2,(H,22,23,24)
InChIKeyGTOMLXMXKRWEBJ-UHFFFAOYSA-N
XLogP1.97
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
CID 155250318
4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250694
4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 147555845
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile
CID 177042331
1,2-dichloro-4-iodobenzene;1-(3,4-dichlorophenyl)piperidin-4-ol;4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate;piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 157445393
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
N-[1-(4-cyanophenyl)piperidin-4-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide
CID 84594978
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 19391665
[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
CID 87188945
(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate
CID 123933976
acetic acid;[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66879573

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate (CID 155250227) is (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate is N#Cc1ccc(N2CCC(Oc3nn[nH]c3C(=O)OC(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The InChIKey is GTOMLXMXKRWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4/c18-17(19,20)16(27)29-15(26)13-14(23-24-22-13)28-12-5-7-25(8-6-12)11-3-1-10(9-21)2-4-11/h1-4,12H,5-8H2,(H,22,23,24).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate has a molecular weight of 409.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 155250227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).