[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate

C21H18ClF2N3O4 — CID 175226575

IUPAC[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate
SMILESCNC(=O)Oc1coc2c(Cl)cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc12
InChIInChI=1S/C21H18ClF2N3O4/c1-25-20(29)31-17-11-30-18-14(17)8-13(9-15(18)22)16-3-2-12(10-26-16)19(28)27-6-4-21(23,24)5-7-27/h2-3,8-11H,4-7H2,1H3,(H,25,29)
InChIKeyHTZRLYJJVOOPRI-UHFFFAOYSA-N
MW449.84 g/mol
LogP4.74
Rot. Bonds3

About [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate

[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate (PubChem CID 175226575) has the molecular formula C21H18ClF2N3O4 and a molecular weight of 449.84 g/mol. Its IUPAC name is [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate
PubChem CID175226575
Molecular FormulaC21H18ClF2N3O4
Molecular Weight449.84 g/mol
Exact Mass449.10
IUPAC Name[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate
SMILESCNC(=O)Oc1coc2c(Cl)cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc12
InChIInChI=1S/C21H18ClF2N3O4/c1-25-20(29)31-17-11-30-18-14(17)8-13(9-15(18)22)16-3-2-12(10-26-16)19(28)27-6-4-21(23,24)5-7-27/h2-3,8-11H,4-7H2,1H3,(H,25,29)
InChIKeyHTZRLYJJVOOPRI-UHFFFAOYSA-N
XLogP4.74
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate?
The IUPAC name of [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate (CID 175226575) is [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate.
What is the SMILES notation for [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate?
The canonical SMILES for [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate is CNC(=O)Oc1coc2c(Cl)cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc12.
What is the InChIKey of [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate?
The InChIKey is HTZRLYJJVOOPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O4/c1-25-20(29)31-17-11-30-18-14(17)8-13(9-15(18)22)16-3-2-12(10-26-16)19(28)27-6-4-21(23,24)5-7-27/h2-3,8-11H,4-7H2,1H3,(H,25,29).
What are the key properties of [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate?
[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate has a molecular weight of 449.84 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate is sourced from PubChem (CID 175226575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).