tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide

C43H43ClN4O4 — CID 169208146

IUPACtert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide
SMILESCC(C)(C)OC(=O)N1CCCCC1.O=CNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3ccc(O)cc3Cl)cc12
InChIInChI=1S/C33H24ClN3O2.C10H19NO2/c34-30-21-27(39)17-18-28(30)23-16-19-31-29(20-23)32(35-22-38)36-37(31)33(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h1-22,39H,(H,35,36,38);4-8H2,1-3H3
InChIKeyVXIHOJAKQIAIBQ-UHFFFAOYSA-N
MW715.29 g/mol
LogP9.88
Rot. Bonds7

About tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide

tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide (PubChem CID 169208146) has the molecular formula C43H43ClN4O4 and a molecular weight of 715.29 g/mol. Its IUPAC name is tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide.

Molecular Properties

Compound Nametert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide
PubChem CID169208146
Molecular FormulaC43H43ClN4O4
Molecular Weight715.29 g/mol
Exact Mass714.30
IUPAC Nametert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide
SMILESCC(C)(C)OC(=O)N1CCCCC1.O=CNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3ccc(O)cc3Cl)cc12
InChIInChI=1S/C33H24ClN3O2.C10H19NO2/c34-30-21-27(39)17-18-28(30)23-16-19-31-29(20-23)32(35-22-38)36-37(31)33(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h1-22,39H,(H,35,36,38);4-8H2,1-3H3
InChIKeyVXIHOJAKQIAIBQ-UHFFFAOYSA-N
XLogP9.88
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.29
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[5-(4-amino-2-chlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169207941
(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170441
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208590
tert-butyl (3R)-3-[(5-ethoxy-1-tritylindazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 169208507
N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169207808
(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170326
tert-butyl 4-[3-(methylamino)-1-tritylindazol-5-yl]pyrazole-1-carboxylate
CID 170248462
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170822
N-[5-(4-fluorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208403
tert-butyl 3-[(3-bromo-1-tritylindazole-5-carbonyl)amino]piperidine-1-carboxylate
CID 67996854
N-[5-(2-chloro-4-hydroxyphenyl)-1H-indazol-3-yl]formamide
CID 169208039

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide?
The IUPAC name of tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide (CID 169208146) is tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide.
What is the SMILES notation for tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide?
The canonical SMILES for tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide is CC(C)(C)OC(=O)N1CCCCC1.O=CNc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3ccc(O)cc3Cl)cc12.
What is the InChIKey of tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide?
The InChIKey is VXIHOJAKQIAIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN3O2.C10H19NO2/c34-30-21-27(39)17-18-28(30)23-16-19-31-29(20-23)32(35-22-38)36-37(31)33(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h1-22,39H,(H,35,36,38);4-8H2,1-3H3.
What are the key properties of tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide?
tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide has a molecular weight of 715.29 g/mol, XLogP of 9.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperidine-1-carboxylate;N-[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]formamide is sourced from PubChem (CID 169208146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).