tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate

C43H40BrFN4O3 — CID 67996835

IUPACtert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)C(NC(=O)c2ccc3c(c2)c(Br)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C43H40BrFN4O3/c1-42(2,3)52-41(51)48-25-24-35(29-14-13-21-34(45)26-29)37(28-48)46-40(50)30-22-23-38-36(27-30)39(44)47-49(38)43(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-23,26-27,35,37H,24-25,28H2,1-3H3,(H,46,50)
InChIKeyQXFCSBWRMBIUBG-UHFFFAOYSA-N
MW759.72 g/mol
LogP9.30
Rot. Bonds7

About tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate

tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate (PubChem CID 67996835) has the molecular formula C43H40BrFN4O3 and a molecular weight of 759.72 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate
PubChem CID67996835
Molecular FormulaC43H40BrFN4O3
Molecular Weight759.72 g/mol
Exact Mass758.23
IUPAC Nametert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)C(NC(=O)c2ccc3c(c2)c(Br)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C43H40BrFN4O3/c1-42(2,3)52-41(51)48-25-24-35(29-14-13-21-34(45)26-29)37(28-48)46-40(50)30-22-23-38-36(27-30)39(44)47-49(38)43(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-23,26-27,35,37H,24-25,28H2,1-3H3,(H,46,50)
InChIKeyQXFCSBWRMBIUBG-UHFFFAOYSA-N
XLogP9.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.72
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate (CID 67996835) is tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(F)c2)C(NC(=O)c2ccc3c(c2)c(Br)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is QXFCSBWRMBIUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40BrFN4O3/c1-42(2,3)52-41(51)48-25-24-35(29-14-13-21-34(45)26-29)37(28-48)46-40(50)30-22-23-38-36(27-30)39(44)47-49(38)43(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-23,26-27,35,37H,24-25,28H2,1-3H3,(H,46,50).
What are the key properties of tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 759.72 g/mol, XLogP of 9.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]-4-(3-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 67996835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).