1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine

C40H40FN5O4 — CID 177362508

About 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine

1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine (PubChem CID 177362508) has the molecular formula C40H40FN5O4 and a molecular weight of 673.79 g/mol. Its IUPAC name is 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine.

Molecular Properties

• Compound Name: 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine
• PubChem CID: 177362508
• Molecular Formula: C40H40FN5O4
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.31
• IUPAC Name: 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine
• SMILES: O=[N+]([O-])c1ccc(CCN2CCN(C3CN(c4ccc(-c5ccc(OCc6ccccc6)nc5OCc5ccccc5)cc4)C3)CC2)c(F)c1
• InChI: InChI=1S/C40H40FN5O4/c41-38-25-35(46(47)48)16-13-33(38)19-20-43-21-23-44(24-22-43)36-26-45(27-36)34-14-11-32(12-15-34)37-17-18-39(49-28-30-7-3-1-4-8-30)42-40(37)50-29-31-9-5-2-6-10-31/h1-18,25,36H,19-24,26-29H2
• InChIKey: XBBGLOBKXLYIHJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 84.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine?

The IUPAC name of 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine (CID 177362508) is 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine.

What is the SMILES notation for 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine?

The canonical SMILES for 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine is O=[N+]([O-])c1ccc(CCN2CCN(C3CN(c4ccc(-c5ccc(OCc6ccccc6)nc5OCc5ccccc5)cc4)C3)CC2)c(F)c1.

What is the InChIKey of 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine?

The InChIKey is XBBGLOBKXLYIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN5O4/c41-38-25-35(46(47)48)16-13-33(38)19-20-43-21-23-44(24-22-43)36-26-45(27-36)34-14-11-32(12-15-34)37-17-18-39(49-28-30-7-3-1-4-8-30)42-40(37)50-29-31-9-5-2-6-10-31/h1-18,25,36H,19-24,26-29H2.

What are the key properties of 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine?

1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine has a molecular weight of 673.79 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]azetidin-3-yl]-4-[2-(2-fluoro-4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 177362508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).