(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid

C39H32Cl2N4O3 — CID 170170326

About (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid

(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 170170326) has the molecular formula C39H32Cl2N4O3 and a molecular weight of 675.62 g/mol. Its IUPAC name is (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
• PubChem CID: 170170326
• Molecular Formula: C39H32Cl2N4O3
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.19
• IUPAC Name: (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
• SMILES: O=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3c(Cl)cccc3Cl)cc12)[C@H]1CCCN(C(=O)O)C1
• InChI: InChI=1S/C39H32Cl2N4O3/c40-32-19-10-20-33(41)35(32)26-21-22-34-31(24-26)36(42-37(46)27-12-11-23-44(25-27)38(47)48)43-45(34)39(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-10,13-22,24,27H,11-12,23,25H2,(H,47,48)(H,42,43,46)/t27-/m0/s1
• InChIKey: GFVGHJWRWNLDEE-MHZLTWQESA-N
• XLogP: 9.18
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid (CID 170170326) is (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid is O=C(Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(-c3c(Cl)cccc3Cl)cc12)[C@H]1CCCN(C(=O)O)C1.

What is the InChIKey of (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?

The InChIKey is GFVGHJWRWNLDEE-MHZLTWQESA-N. The full InChI is InChI=1S/C39H32Cl2N4O3/c40-32-19-10-20-33(41)35(32)26-21-22-34-31(24-26)36(42-37(46)27-12-11-23-44(25-27)38(47)48)43-45(34)39(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30/h1-10,13-22,24,27H,11-12,23,25H2,(H,47,48)(H,42,43,46)/t27-/m0/s1.

What are the key properties of (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?

(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 675.62 g/mol, XLogP of 9.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170170326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).