1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol

C50H56F2N8O6 — CID 123875416

About 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol

1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol (PubChem CID 123875416) has the molecular formula C50H56F2N8O6 and a molecular weight of 903.04 g/mol. Its IUPAC name is 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol.

Molecular Properties

• Compound Name: 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol
• PubChem CID: 123875416
• Molecular Formula: C50H56F2N8O6
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.43
• IUPAC Name: 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol
• SMILES: CC(O)CC(C(O)C(Oc1ccc(OCCF)cc1)Oc1ccc(OCCF)cc1)(N1CCN(c2ncccc2-c2ccncc2)CC1)N1CCN(c2ncccc2-c2cccnc2)CC1
• InChI: InChI=1S/C50H56F2N8O6/c1-37(61)35-50(59-29-25-57(26-30-59)47-44(6-3-21-55-47)38-16-23-53-24-17-38,60-31-27-58(28-32-60)48-45(7-4-22-56-48)39-5-2-20-54-36-39)46(62)49(65-42-12-8-40(9-13-42)63-33-18-51)66-43-14-10-41(11-15-43)64-34-19-52/h2-17,20-24,36-37,46,49,61-62H,18-19,25-35H2,1H3
• InChIKey: RFVVVIUQEQITGA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 141.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol?

The IUPAC name of 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol (CID 123875416) is 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol.

What is the SMILES notation for 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol?

The canonical SMILES for 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol is CC(O)CC(C(O)C(Oc1ccc(OCCF)cc1)Oc1ccc(OCCF)cc1)(N1CCN(c2ncccc2-c2ccncc2)CC1)N1CCN(c2ncccc2-c2cccnc2)CC1.

What is the InChIKey of 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol?

The InChIKey is RFVVVIUQEQITGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F2N8O6/c1-37(61)35-50(59-29-25-57(26-30-59)47-44(6-3-21-55-47)38-16-23-53-24-17-38,60-31-27-58(28-32-60)48-45(7-4-22-56-48)39-5-2-20-54-36-39)46(62)49(65-42-12-8-40(9-13-42)63-33-18-51)66-43-14-10-41(11-15-43)64-34-19-52/h2-17,20-24,36-37,46,49,61-62H,18-19,25-35H2,1H3.

What are the key properties of 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol?

1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol has a molecular weight of 903.04 g/mol, XLogP of 6.55, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis[4-(2-fluoroethoxy)phenoxy]-3-[4-(3-pyridin-3-yl-2-pyridinyl)piperazin-1-yl]-3-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexane-2,5-diol is sourced from PubChem (CID 123875416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).