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

C24H27F2N3O5 — CID 68525675

IUPAC[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3c(C)nc4cc(OC(=O)O)ccc43)CC2)ccc1OC(F)F
InChIInChI=1S/C24H27F2N3O5/c1-3-32-22-12-16(4-7-21(22)34-23(25)26)14-28-10-8-17(9-11-28)29-15(2)27-19-13-18(33-24(30)31)5-6-20(19)29/h4-7,12-13,17,23H,3,8-11,14H2,1-2H3,(H,30,31)
InChIKeyNIXIUPFURFEHDU-UHFFFAOYSA-N
MW475.49 g/mol
LogP5.24
Rot. Bonds8

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

[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate (PubChem CID 68525675) has the molecular formula C24H27F2N3O5 and a molecular weight of 475.49 g/mol. Its IUPAC name is [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
PubChem CID68525675
Molecular FormulaC24H27F2N3O5
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC Name[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3c(C)nc4cc(OC(=O)O)ccc43)CC2)ccc1OC(F)F
InChIInChI=1S/C24H27F2N3O5/c1-3-32-22-12-16(4-7-21(22)34-23(25)26)14-28-10-8-17(9-11-28)29-15(2)27-19-13-18(33-24(30)31)5-6-20(19)29/h4-7,12-13,17,23H,3,8-11,14H2,1-2H3,(H,30,31)
InChIKeyNIXIUPFURFEHDU-UHFFFAOYSA-N
XLogP5.24
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 55.24
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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate (CID 68525675) is [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate is CCOc1cc(CN2CCC(n3c(C)nc4cc(OC(=O)O)ccc43)CC2)ccc1OC(F)F.
What is the InChIKey of [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?
The InChIKey is NIXIUPFURFEHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O5/c1-3-32-22-12-16(4-7-21(22)34-23(25)26)14-28-10-8-17(9-11-28)29-15(2)27-19-13-18(33-24(30)31)5-6-20(19)29/h4-7,12-13,17,23H,3,8-11,14H2,1-2H3,(H,30,31).
What are the key properties of [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate?
[1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate has a molecular weight of 475.49 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68525675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).