[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene

C30H29F3N2O2 — CID 145262537

IUPAC[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
SMILESC=C.NCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1
InChIInChI=1S/C28H25F3N2O2.C2H4/c29-23-7-5-19(6-8-23)25-17-21(15-22-16-24(9-12-32)35-26(22)25)18-1-3-20(4-2-18)27(34)33-13-10-28(30,31)11-14-33;1-2/h1-8,15-17H,9-14,32H2;1-2H2
InChIKeyYVJRNOUBIGWEEF-UHFFFAOYSA-N
MW506.57 g/mol
LogP7.08
Rot. Bonds5

About [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene

[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene (PubChem CID 145262537) has the molecular formula C30H29F3N2O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene.

Molecular Properties

Compound Name[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
PubChem CID145262537
Molecular FormulaC30H29F3N2O2
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC Name[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
SMILESC=C.NCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1
InChIInChI=1S/C28H25F3N2O2.C2H4/c29-23-7-5-19(6-8-23)25-17-21(15-22-16-24(9-12-32)35-26(22)25)18-1-3-20(4-2-18)27(34)33-13-10-28(30,31)11-14-33;1-2/h1-8,15-17H,9-14,32H2;1-2H2
InChIKeyYVJRNOUBIGWEEF-UHFFFAOYSA-N
XLogP7.08
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
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-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 159952133
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
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126601638
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
N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
CID 126611358
1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-(4,4-difluoropiperidine-1-carbothioyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]propan-1-one
CID 147973625
[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
(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]-3-fluorophenyl]-(3-methylazetidin-1-yl)methanone
CID 145262570

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene?
The IUPAC name of [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene (CID 145262537) is [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene.
What is the SMILES notation for [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene?
The canonical SMILES for [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene is C=C.NCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1.
What is the InChIKey of [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene?
The InChIKey is YVJRNOUBIGWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O2.C2H4/c29-23-7-5-19(6-8-23)25-17-21(15-22-16-24(9-12-32)35-26(22)25)18-1-3-20(4-2-18)27(34)33-13-10-28(30,31)11-14-33;1-2/h1-8,15-17H,9-14,32H2;1-2H2.
What are the key properties of [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene?
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene has a molecular weight of 506.57 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene is sourced from PubChem (CID 145262537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).