[5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate

C43H36ClF2N5O5 — CID 68736748

About [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate

[5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate (PubChem CID 68736748) has the molecular formula C43H36ClF2N5O5 and a molecular weight of 776.24 g/mol. Its IUPAC name is [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate
• PubChem CID: 68736748
• Molecular Formula: C43H36ClF2N5O5
• Molecular Weight: 776.24 g/mol
• Exact Mass: 775.24
• IUPAC Name: [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate
• SMILES: O=C(Nc1ccc(Oc2ccnc(NC(c3ccccc3)c3ccccc3)c2Cl)c(F)c1)C1=C(COC(=O)C2CCNCC2)N=CC(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C43H36ClF2N5O5/c44-38-36(19-22-48-41(38)51-39(27-7-3-1-4-8-27)28-9-5-2-6-10-28)56-35-16-15-31(23-33(35)46)50-42(53)37-34(25-55-43(54)29-17-20-47-21-18-29)49-24-32(40(37)52)26-11-13-30(45)14-12-26/h1-16,19,22-24,29,32,39,47H,17-18,20-21,25H2,(H,48,51)(H,50,53)
• InChIKey: JSTJSOMQRFGGSD-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 131.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.24
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate?

The IUPAC name of [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate (CID 68736748) is [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate.

What is the SMILES notation for [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate?

The canonical SMILES for [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate is O=C(Nc1ccc(Oc2ccnc(NC(c3ccccc3)c3ccccc3)c2Cl)c(F)c1)C1=C(COC(=O)C2CCNCC2)N=CC(c2ccc(F)cc2)C1=O.

What is the InChIKey of [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate?

The InChIKey is JSTJSOMQRFGGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36ClF2N5O5/c44-38-36(19-22-48-41(38)51-39(27-7-3-1-4-8-27)28-9-5-2-6-10-28)56-35-16-15-31(23-33(35)46)50-42(53)37-34(25-55-43(54)29-17-20-47-21-18-29)49-24-32(40(37)52)26-11-13-30(45)14-12-26/h1-16,19,22-24,29,32,39,47H,17-18,20-21,25H2,(H,48,51)(H,50,53).

What are the key properties of [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate?

[5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate has a molecular weight of 776.24 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[[2-(benzhydrylamino)-3-chloro-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]-3-(4-fluorophenyl)-4-oxo-3H-pyridin-6-yl]methyl piperidine-4-carboxylate is sourced from PubChem (CID 68736748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).