[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid

C28H22F4N2O4 — CID 130176925

IUPAC[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1
InChIInChI=1S/C28H22F4N2O4/c1-33(27(36)37)24-14-19-12-18(13-22(25(19)38-24)21-7-6-20(29)15-23(21)30)16-2-4-17(5-3-16)26(35)34-10-8-28(31,32)9-11-34/h2-7,12-15H,8-11H2,1H3,(H,36,37)
InChIKeyIVJHZYOVUJGKLA-UHFFFAOYSA-N
MW526.49 g/mol
LogP7.03
Rot. Bonds4

About [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid

[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid (PubChem CID 130176925) has the molecular formula C28H22F4N2O4 and a molecular weight of 526.49 g/mol. Its IUPAC name is [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
PubChem CID130176925
Molecular FormulaC28H22F4N2O4
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Name[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1
InChIInChI=1S/C28H22F4N2O4/c1-33(27(36)37)24-14-19-12-18(13-22(25(19)38-24)21-7-6-20(29)15-23(21)30)16-2-4-17(5-3-16)26(35)34-10-8-28(31,32)9-11-34/h2-7,12-15H,8-11H2,1H3,(H,36,37)
InChIKeyIVJHZYOVUJGKLA-UHFFFAOYSA-N
XLogP7.03
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid
CID 126601671
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126601638
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
CID 140901221
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid
CID 126602336
(4,4-difluoropiperidin-1-yl)-[4-[4-(5-ethylfuran-2-yl)-3-(4-fluorophenyl)phenyl]-3-fluorophenyl]methanone
CID 161180812
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
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 137370895

Frequently Asked Questions

What is the IUPAC name of [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid?
The IUPAC name of [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid (CID 130176925) is [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid.
What is the SMILES notation for [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid?
The canonical SMILES for [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid is CN(C(=O)O)c1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3F)c2o1.
What is the InChIKey of [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid?
The InChIKey is IVJHZYOVUJGKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O4/c1-33(27(36)37)24-14-19-12-18(13-22(25(19)38-24)21-7-6-20(29)15-23(21)30)16-2-4-17(5-3-16)26(35)34-10-8-28(31,32)9-11-34/h2-7,12-15H,8-11H2,1H3,(H,36,37).
What are the key properties of [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid?
[7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid has a molecular weight of 526.49 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,4-difluorophenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]-methylcarbamic acid is sourced from PubChem (CID 130176925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).