butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

C26H30ClF2N3O3 — CID 68842900

IUPACbutyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(COC(CF)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30ClF2N3O3/c1-2-3-12-34-25(33)32-10-8-26(9-11-32,19-4-6-21(29)7-5-19)17-35-23(15-28)22-14-20(27)13-18-16-30-31-24(18)22/h4-7,13-14,16,23H,2-3,8-12,15,17H2,1H3,(H,30,31)
InChIKeyQPDHGFQXICNXEK-UHFFFAOYSA-N
MW505.99 g/mol
LogP6.35
Rot. Bonds9

About butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 68842900) has the molecular formula C26H30ClF2N3O3 and a molecular weight of 505.99 g/mol. Its IUPAC name is butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID68842900
Molecular FormulaC26H30ClF2N3O3
Molecular Weight505.99 g/mol
Exact Mass505.19
IUPAC Namebutyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(COC(CF)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H30ClF2N3O3/c1-2-3-12-34-25(33)32-10-8-26(9-11-32,19-4-6-21(29)7-5-19)17-35-23(15-28)22-14-20(27)13-18-16-30-31-24(18)22/h4-7,13-14,16,23H,2-3,8-12,15,17H2,1H3,(H,30,31)
InChIKeyQPDHGFQXICNXEK-UHFFFAOYSA-N
XLogP6.35
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate 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 butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 68842900) is butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(COC(CF)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.
What is the InChIKey of butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is QPDHGFQXICNXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N3O3/c1-2-3-12-34-25(33)32-10-8-26(9-11-32,19-4-6-21(29)7-5-19)17-35-23(15-28)22-14-20(27)13-18-16-30-31-24(18)22/h4-7,13-14,16,23H,2-3,8-12,15,17H2,1H3,(H,30,31).
What are the key properties of butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 505.99 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 68842900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).