N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide

C39H34Cl2N4O — CID 169207808

IUPACN-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4c(Cl)cccc4Cl)cc23)CC1
InChIInChI=1S/C39H34Cl2N4O/c1-44-24-22-27(23-25-44)38(46)42-37-32-26-28(36-33(40)18-11-19-34(36)41)20-21-35(32)45(43-37)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31/h2-21,26-27H,22-25H2,1H3,(H,42,43,46)
InChIKeyAQSJDCQXYFJRNV-UHFFFAOYSA-N
MW645.63 g/mol
LogP9.13
Rot. Bonds7

About N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide

N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 169207808) has the molecular formula C39H34Cl2N4O and a molecular weight of 645.63 g/mol. Its IUPAC name is N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
PubChem CID169207808
Molecular FormulaC39H34Cl2N4O
Molecular Weight645.63 g/mol
Exact Mass644.21
IUPAC NameN-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4c(Cl)cccc4Cl)cc23)CC1
InChIInChI=1S/C39H34Cl2N4O/c1-44-24-22-27(23-25-44)38(46)42-37-32-26-28(36-33(40)18-11-19-34(36)41)20-21-35(32)45(43-37)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31/h2-21,26-27H,22-25H2,1H3,(H,42,43,46)
InChIKeyAQSJDCQXYFJRNV-UHFFFAOYSA-N
XLogP9.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
CID 169208467
N-[5-(4-fluorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208403
(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170326
5-(2,6-dichlorophenyl)-N-methyl-1-tritylindazol-3-amine
CID 170248197
(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170441
N-(5-bromo-1-tritylindazol-3-yl)piperidine-4-carboxamide
CID 169207806
tert-butyl (3R)-3-[[5-(4-amino-2-chlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169207941
5-(2-chloro-6-fluorophenyl)-N-methyl-1-tritylindazol-3-amine
CID 169208454
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170822
N-(5-bromo-1-tritylindazol-3-yl)-3-(methylamino)cyclobutane-1-carboxamide
CID 169207989
(3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170231
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
CID 170169956

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide (CID 169207808) is N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4c(Cl)cccc4Cl)cc23)CC1.
What is the InChIKey of N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is AQSJDCQXYFJRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34Cl2N4O/c1-44-24-22-27(23-25-44)38(46)42-37-32-26-28(36-33(40)18-11-19-34(36)41)20-21-35(32)45(43-37)39(29-12-5-2-6-13-29,30-14-7-3-8-15-30)31-16-9-4-10-17-31/h2-21,26-27H,22-25H2,1H3,(H,42,43,46).
What are the key properties of N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide?
N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 645.63 g/mol, XLogP of 9.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 169207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).