[1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate

C24H28FN3O5 — CID 87483429

IUPAC[1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
SMILESCOc1ccc(CN2CCC(n3c(C)nc4cc(OC(=O)O)ccc43)CC2)cc1OCCF
InChIInChI=1S/C24H28FN3O5/c1-16-26-20-14-19(33-24(29)30)4-5-21(20)28(16)18-7-10-27(11-8-18)15-17-3-6-22(31-2)23(13-17)32-12-9-25/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,29,30)
InChIKeyZZTCPIWXLSDBAD-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.60
Rot. Bonds8

About [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate

[1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate (PubChem CID 87483429) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
PubChem CID87483429
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name[1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
SMILESCOc1ccc(CN2CCC(n3c(C)nc4cc(OC(=O)O)ccc43)CC2)cc1OCCF
InChIInChI=1S/C24H28FN3O5/c1-16-26-20-14-19(33-24(29)30)4-5-21(20)28(16)18-7-10-27(11-8-18)15-17-3-6-22(31-2)23(13-17)32-12-9-25/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,29,30)
InChIKeyZZTCPIWXLSDBAD-UHFFFAOYSA-N
XLogP4.60
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate (CID 87483429) is [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate is COc1ccc(CN2CCC(n3c(C)nc4cc(OC(=O)O)ccc43)CC2)cc1OCCF.
What is the InChIKey of [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?
The InChIKey is ZZTCPIWXLSDBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-16-26-20-14-19(33-24(29)30)4-5-21(20)28(16)18-7-10-27(11-8-18)15-17-3-6-22(31-2)23(13-17)32-12-9-25/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,29,30).
What are the key properties of [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?
[1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate has a molecular weight of 457.50 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 87483429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).