4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C22H29F3N4O6 — CID 155250375

IUPAC4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(C2CCC(Oc3nn[nH]c3C(=O)O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O4.C2HF3O2/c1-24(2)12-3-13-27-16-8-4-14(5-9-16)15-6-10-17(11-7-15)28-19-18(20(25)26)21-23-22-19;3-2(4,5)1(6)7/h4-5,8-9,15,17H,3,6-7,10-13H2,1-2H3,(H,25,26)(H,21,22,23);(H,6,7)
InChIKeyPODNBUDSAQUFBY-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.57
Rot. Bonds9

About 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250375) has the molecular formula C22H29F3N4O6 and a molecular weight of 502.49 g/mol. Its IUPAC name is 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250375
Molecular FormulaC22H29F3N4O6
Molecular Weight502.49 g/mol
Exact Mass502.20
IUPAC Name4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(C2CCC(Oc3nn[nH]c3C(=O)O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4O4.C2HF3O2/c1-24(2)12-3-13-27-16-8-4-14(5-9-16)15-6-10-17(11-7-15)28-19-18(20(25)26)21-23-22-19;3-2(4,5)1(6)7/h4-5,8-9,15,17H,3,6-7,10-13H2,1-2H3,(H,25,26)(H,21,22,23);(H,6,7)
InChIKeyPODNBUDSAQUFBY-UHFFFAOYSA-N
XLogP3.57
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250375) is 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is CN(C)CCCOc1ccc(C2CCC(Oc3nn[nH]c3C(=O)O)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PODNBUDSAQUFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.C2HF3O2/c1-24(2)12-3-13-27-16-8-4-14(5-9-16)15-6-10-17(11-7-15)28-19-18(20(25)26)21-23-22-19;3-2(4,5)1(6)7/h4-5,8-9,15,17H,3,6-7,10-13H2,1-2H3,(H,25,26)(H,21,22,23);(H,6,7).
What are the key properties of 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 502.49 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).