[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone

C26H26F3NO3 — CID 148678164

IUPAC[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3F)cc(OC3CCC3)c2o1
InChIInChI=1S/C26H26F3NO3/c1-2-19-13-18-12-17(15-23(24(18)33-19)32-20-4-3-5-20)21-7-6-16(14-22(21)27)25(31)30-10-8-26(28,29)9-11-30/h6-7,12-15,20H,2-5,8-11H2,1H3
InChIKeyNRBDVJANJLMVAL-UHFFFAOYSA-N
MW457.49 g/mol
LogP6.60
Rot. Bonds5

About [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone

[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 148678164) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID148678164
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3F)cc(OC3CCC3)c2o1
InChIInChI=1S/C26H26F3NO3/c1-2-19-13-18-12-17(15-23(24(18)33-19)32-20-4-3-5-20)21-7-6-16(14-22(21)27)25(31)30-10-8-26(28,29)9-11-30/h6-7,12-15,20H,2-5,8-11H2,1H3
InChIKeyNRBDVJANJLMVAL-UHFFFAOYSA-N
XLogP6.60
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
(4,4-difluoropiperidin-1-yl)-[4-[4-(5-ethylfuran-2-yl)-3-(4-fluorophenyl)phenyl]-3-fluorophenyl]methanone
CID 161180812
(4,4-difluoropiperidin-1-yl)-[3-fluoro-4-[7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone
CID 174898820
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone
CID 145262570
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 137370895
[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
CID 130176925
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzoic acid
CID 154667112
4-[6-(4,4-difluoropiperidine-1-carbonyl)naphthalen-1-yl]-2-fluoro-6-methoxybenzamide
CID 154667267
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907

Frequently Asked Questions

What is the IUPAC name of [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 148678164) is [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone is CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3F)cc(OC3CCC3)c2o1.
What is the InChIKey of [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is NRBDVJANJLMVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-2-19-13-18-12-17(15-23(24(18)33-19)32-20-4-3-5-20)21-7-6-16(14-22(21)27)25(31)30-10-8-26(28,29)9-11-30/h6-7,12-15,20H,2-5,8-11H2,1H3.
What are the key properties of [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 457.49 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 148678164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).