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

C17H15ClF6N4O6 — CID 155250337

IUPAC4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2cc(Cl)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C15H14ClF3N4O4.C2HF3O2/c16-8-1-2-11(27-15(17,18)19)10(7-8)23-5-3-9(4-6-23)26-13-12(14(24)25)20-22-21-13;3-2(4,5)1(6)7/h1-2,7,9H,3-6H2,(H,24,25)(H,20,21,22);(H,6,7)
InChIKeyHFYWEZRVDAQFHX-UHFFFAOYSA-N
MW520.77 g/mol
LogP3.74
Rot. Bonds5

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

4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250337) has the molecular formula C17H15ClF6N4O6 and a molecular weight of 520.77 g/mol. Its IUPAC name is 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250337
Molecular FormulaC17H15ClF6N4O6
Molecular Weight520.77 g/mol
Exact Mass520.06
IUPAC Name4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2cc(Cl)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C15H14ClF3N4O4.C2HF3O2/c16-8-1-2-11(27-15(17,18)19)10(7-8)23-5-3-9(4-6-23)26-13-12(14(24)25)20-22-21-13;3-2(4,5)1(6)7/h1-2,7,9H,3-6H2,(H,24,25)(H,20,21,22);(H,6,7)
InChIKeyHFYWEZRVDAQFHX-UHFFFAOYSA-N
XLogP3.74
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.77
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
CID 155250318
(2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
CID 155250666
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250694
1-[2-chloro-5-(trifluoromethoxy)phenyl]-4-methylpiperidine;5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 159857065
4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250396
5-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422107
(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
CID 155250227
4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 147555845
4-[4-chloro-2-(trifluoromethoxy)phenoxy]piperidine;hydrochloride
CID 159278174
4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 146742138
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250337) is 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCN(c2cc(Cl)ccc2OC(F)(F)F)CC1.
What is the InChIKey of 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HFYWEZRVDAQFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O4.C2HF3O2/c16-8-1-2-11(27-15(17,18)19)10(7-8)23-5-3-9(4-6-23)26-13-12(14(24)25)20-22-21-13;3-2(4,5)1(6)7/h1-2,7,9H,3-6H2,(H,24,25)(H,20,21,22);(H,6,7).
What are the key properties of 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 520.77 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).