4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C21H25F3N4O5 — CID 155250300

IUPAC4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C19H24N4O3.C2HF3O2/c24-19(25)17-18(21-22-20-17)26-16-9-5-14(6-10-16)13-3-7-15(8-4-13)23-11-1-2-12-23;3-2(4,5)1(6)7/h3-4,7-8,14,16H,1-2,5-6,9-12H2,(H,24,25)(H,20,21,22);(H,6,7)
InChIKeyXPTOZZFWORIRFR-UHFFFAOYSA-N
MW470.45 g/mol
LogP3.84
Rot. Bonds5

About 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250300) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250300
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Name4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C19H24N4O3.C2HF3O2/c24-19(25)17-18(21-22-20-17)26-16-9-5-14(6-10-16)13-3-7-15(8-4-13)23-11-1-2-12-23;3-2(4,5)1(6)7/h3-4,7-8,14,16H,1-2,5-6,9-12H2,(H,24,25)(H,20,21,22);(H,6,7)
InChIKeyXPTOZZFWORIRFR-UHFFFAOYSA-N
XLogP3.84
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250300) is 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1[nH]nnc1OC1CCC(c2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XPTOZZFWORIRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.C2HF3O2/c24-19(25)17-18(21-22-20-17)26-16-9-5-14(6-10-16)13-3-7-15(8-4-13)23-11-1-2-12-23;3-2(4,5)1(6)7/h3-4,7-8,14,16H,1-2,5-6,9-12H2,(H,24,25)(H,20,21,22);(H,6,7).
What are the key properties of 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pyrrolidin-1-ylphenyl)cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).