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

C16H14ClF3N4O4 — CID 155250666

IUPAC(2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1[nH]nnc1OC1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H14ClF3N4O4/c17-9-1-3-10(4-2-9)24-7-5-11(6-8-24)27-13-12(21-23-22-13)14(25)28-15(26)16(18,19)20/h1-4,11H,5-8H2,(H,21,22,23)
InChIKeyKSXKFNREAOVDLM-UHFFFAOYSA-N
MW418.76 g/mol
LogP2.75
Rot. Bonds4

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

(2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate (PubChem CID 155250666) has the molecular formula C16H14ClF3N4O4 and a molecular weight of 418.76 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
PubChem CID155250666
Molecular FormulaC16H14ClF3N4O4
Molecular Weight418.76 g/mol
Exact Mass418.07
IUPAC Name(2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1[nH]nnc1OC1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H14ClF3N4O4/c17-9-1-3-10(4-2-9)24-7-5-11(6-8-24)27-13-12(21-23-22-13)14(25)28-15(26)16(18,19)20/h1-4,11H,5-8H2,(H,21,22,23)
InChIKeyKSXKFNREAOVDLM-UHFFFAOYSA-N
XLogP2.75
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
CID 155250227
4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
CID 155250318
4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250337
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
(2,2,2-trifluoroacetyl) 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylate
CID 155250393
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]phenol
CID 70874734
[4-[4-(4-chloro-1,3-dihydropyrazol-2-yl)phenoxy]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 155620827
[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
CID 87188945
diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617695

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate (CID 155250666) is (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate is O=C(OC(=O)C(F)(F)F)c1[nH]nnc1OC1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
The InChIKey is KSXKFNREAOVDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O4/c17-9-1-3-10(4-2-9)24-7-5-11(6-8-24)27-13-12(21-23-22-13)14(25)28-15(26)16(18,19)20/h1-4,11H,5-8H2,(H,21,22,23).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate has a molecular weight of 418.76 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate is sourced from PubChem (CID 155250666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).