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

C22H28F3N5O5 — CID 155250694

IUPAC4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(C3CCC(Oc4nn[nH]c4C(=O)O)CC3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O3.C2HF3O2/c1-24-10-12-25(13-11-24)16-6-2-14(3-7-16)15-4-8-17(9-5-15)28-19-18(20(26)27)21-23-22-19;3-2(4,5)1(6)7/h2-3,6-7,15,17H,4-5,8-13H2,1H3,(H,26,27)(H,21,22,23);(H,6,7)
InChIKeyAEUGGDANSDXHQH-UHFFFAOYSA-N
MW499.49 g/mol
LogP2.99
Rot. Bonds5

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

4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250694) has the molecular formula C22H28F3N5O5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250694
Molecular FormulaC22H28F3N5O5
Molecular Weight499.49 g/mol
Exact Mass499.20
IUPAC Name4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(C3CCC(Oc4nn[nH]c4C(=O)O)CC3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O3.C2HF3O2/c1-24-10-12-25(13-11-24)16-6-2-14(3-7-16)15-4-8-17(9-5-15)28-19-18(20(26)27)21-23-22-19;3-2(4,5)1(6)7/h2-3,6-7,15,17H,4-5,8-13H2,1H3,(H,26,27)(H,21,22,23);(H,6,7)
InChIKeyAEUGGDANSDXHQH-UHFFFAOYSA-N
XLogP2.99
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 147555845
4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1H-triazole-5-carboxylic acid
CID 155250318
4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250375
(2,2,2-trifluoroacetyl) 4-[1-(4-chlorophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
CID 155250666
4-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250391
(2,2,2-trifluoroacetyl) 4-[1-(4-cyanophenyl)piperidin-4-yl]oxy-1H-triazole-5-carboxylate
CID 155250227
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-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid
CID 155250290
diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617695
4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]-1H-triazole-5-carboxylic acid
CID 155250345
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
methyl 4-[4-[4-[2-(2-ethyl-2-hydroxypentyl)pyrazol-3-yl]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 155422730

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250694) is 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(C3CCC(Oc4nn[nH]c4C(=O)O)CC3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AEUGGDANSDXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.C2HF3O2/c1-24-10-12-25(13-11-24)16-6-2-14(3-7-16)15-4-8-17(9-5-15)28-19-18(20(26)27)21-23-22-19;3-2(4,5)1(6)7/h2-3,6-7,15,17H,4-5,8-13H2,1H3,(H,26,27)(H,21,22,23);(H,6,7).
What are the key properties of 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 499.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).