4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole

C29H28F5N3 — CID 22012244

IUPAC4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole
SMILESFc1ccc(-c2c(C(F)(F)F)ccc3n[nH]c(CCCCN4CCC(c5ccc(F)cc5)CC4)c23)cc1
InChIInChI=1S/C29H28F5N3/c30-22-8-4-19(5-9-22)20-14-17-37(18-15-20)16-2-1-3-25-28-26(36-35-25)13-12-24(29(32,33)34)27(28)21-6-10-23(31)11-7-21/h4-13,20H,1-3,14-18H2,(H,35,36)
InChIKeyKMYSNUVWHIDKKC-UHFFFAOYSA-N
MW513.55 g/mol
LogP7.73
Rot. Bonds7

About 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole

4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole (PubChem CID 22012244) has the molecular formula C29H28F5N3 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole
PubChem CID22012244
Molecular FormulaC29H28F5N3
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole
SMILESFc1ccc(-c2c(C(F)(F)F)ccc3n[nH]c(CCCCN4CCC(c5ccc(F)cc5)CC4)c23)cc1
InChIInChI=1S/C29H28F5N3/c30-22-8-4-19(5-9-22)20-14-17-37(18-15-20)16-2-1-3-25-28-26(36-35-25)13-12-24(29(32,33)34)27(28)21-6-10-23(31)11-7-21/h4-13,20H,1-3,14-18H2,(H,35,36)
InChIKeyKMYSNUVWHIDKKC-UHFFFAOYSA-N
XLogP7.73
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole 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-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole?
The IUPAC name of 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole (CID 22012244) is 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole?
The canonical SMILES for 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole is Fc1ccc(-c2c(C(F)(F)F)ccc3n[nH]c(CCCCN4CCC(c5ccc(F)cc5)CC4)c23)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole?
The InChIKey is KMYSNUVWHIDKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N3/c30-22-8-4-19(5-9-22)20-14-17-37(18-15-20)16-2-1-3-25-28-26(36-35-25)13-12-24(29(32,33)34)27(28)21-6-10-23(31)11-7-21/h4-13,20H,1-3,14-18H2,(H,35,36).
What are the key properties of 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole?
4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole has a molecular weight of 513.55 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-5-(trifluoromethyl)-2H-indazole is sourced from PubChem (CID 22012244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).