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

C26H31ClFN3O3 — CID 68841540

IUPACtert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCCc2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H31ClFN3O3/c1-25(2,3)34-24(32)31-11-9-26(10-12-31,20-4-6-22(28)7-5-20)17-33-13-8-18-14-21(27)15-19-16-29-30-23(18)19/h4-7,14-16H,8-13,17H2,1-3H3,(H,29,30)
InChIKeyVQZILXDJPQBXFO-UHFFFAOYSA-N
MW488.00 g/mol
LogP5.88
Rot. Bonds6

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

tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 68841540) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID68841540
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Nametert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCCc2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H31ClFN3O3/c1-25(2,3)34-24(32)31-11-9-26(10-12-31,20-4-6-22(28)7-5-20)17-33-13-8-18-14-21(27)15-19-16-29-30-23(18)19/h4-7,14-16H,8-13,17H2,1-3H3,(H,29,30)
InChIKeyVQZILXDJPQBXFO-UHFFFAOYSA-N
XLogP5.88
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.00
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[3-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 68842048
tert-butyl 4-[[2-[5-chloro-2-(2-trimethylsilylethoxymethyl)indazol-7-yl]-2-cyanoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 68843106
tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473
methyl 5-chloro-1-[4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-7-carboxylate
CID 67404482
tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 134368006
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
CID 91424142
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl 4-[1-[(3-chloronaphthalen-1-yl)methylamino]-1,4-dioxobutan-2-yl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87716165
tert-butyl 4-[1-[6-chloro-1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[1-[6-chloro-3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 161289741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 68841540) is tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCCc2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is VQZILXDJPQBXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-25(2,3)34-24(32)31-11-9-26(10-12-31,20-4-6-22(28)7-5-20)17-33-13-8-18-14-21(27)15-19-16-29-30-23(18)19/h4-7,14-16H,8-13,17H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 488.00 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 68841540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).