(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone

C29H26F3NO2 — CID 160677024

IUPAC(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
SMILESCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc(C)cc(F)c3)c2o1
InChIInChI=1S/C29H26F3NO2/c1-3-25-16-23-14-21(17-26(27(23)35-25)22-12-18(2)13-24(30)15-22)19-4-6-20(7-5-19)28(34)33-10-8-29(31,32)9-11-33/h4-7,12-17H,3,8-11H2,1-2H3
InChIKeyRWDWJIGJBCQGIV-UHFFFAOYSA-N
MW477.53 g/mol
LogP7.65
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone (PubChem CID 160677024) has the molecular formula C29H26F3NO2 and a molecular weight of 477.53 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
PubChem CID160677024
Molecular FormulaC29H26F3NO2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
SMILESCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc(C)cc(F)c3)c2o1
InChIInChI=1S/C29H26F3NO2/c1-3-25-16-23-14-21(17-26(27(23)35-25)22-12-18(2)13-24(30)15-22)19-4-6-20(7-5-19)28(34)33-10-8-29(31,32)9-11-33/h4-7,12-17H,3,8-11H2,1-2H3
InChIKeyRWDWJIGJBCQGIV-UHFFFAOYSA-N
XLogP7.65
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
CID 126611358
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 148678164
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
CID 130176925
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 137370895
2-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
CID 126611403
3-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one;N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;iodomethane
CID 161411695
(E)-3-(6-amino-3-pyridinyl)prop-2-enal;[4-[7-(3,5-dichlorophenyl)-2-(methylaminomethyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 144770745

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone (CID 160677024) is (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone is CCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3cc(C)cc(F)c3)c2o1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone?
The InChIKey is RWDWJIGJBCQGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO2/c1-3-25-16-23-14-21(17-26(27(23)35-25)22-12-18(2)13-24(30)15-22)19-4-6-20(7-5-19)28(34)33-10-8-29(31,32)9-11-33/h4-7,12-17H,3,8-11H2,1-2H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone has a molecular weight of 477.53 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone is sourced from PubChem (CID 160677024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).