4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid

C27H24F2N4O3 — CID 121485586

IUPAC4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C27H24F2N4O3/c28-20-6-1-17(2-7-20)27(36,18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-30-32-24)31-22-11-13-33(14-12-22)26(34)35/h1-10,15-16,22,36H,11-14H2,(H,31,32)(H,34,35)
InChIKeyRFIGLSYVAYORFJ-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.75
Rot. Bonds5

About 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid

4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 121485586) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID121485586
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C27H24F2N4O3/c28-20-6-1-17(2-7-20)27(36,18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-30-32-24)31-22-11-13-33(14-12-22)26(34)35/h1-10,15-16,22,36H,11-14H2,(H,31,32)(H,34,35)
InChIKeyRFIGLSYVAYORFJ-UHFFFAOYSA-N
XLogP4.75
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid (CID 121485586) is 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC(Nc2cnnc3ccc(C(O)(c4ccc(F)cc4)c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is RFIGLSYVAYORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c28-20-6-1-17(2-7-20)27(36,18-3-8-21(29)9-4-18)19-5-10-24-23(15-19)25(16-30-32-24)31-22-11-13-33(14-12-22)26(34)35/h1-10,15-16,22,36H,11-14H2,(H,31,32)(H,34,35).
What are the key properties of 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid?
4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 121485586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).