[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid

C28H23F3N2O5 — CID 137370895

IUPAC[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Oc3cccc(F)c3)c2o1
InChIInChI=1S/C28H23F3N2O5/c29-21-2-1-3-22(15-21)37-24-14-19(12-20-13-23(38-25(20)24)16-32-27(35)36)17-4-6-18(7-5-17)26(34)33-10-8-28(30,31)9-11-33/h1-7,12-15,32H,8-11,16H2,(H,35,36)
InChIKeyDWXCEKXNNWPBMA-UHFFFAOYSA-N
MW524.50 g/mol
LogP6.67
Rot. Bonds6

About [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid

[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid (PubChem CID 137370895) has the molecular formula C28H23F3N2O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
PubChem CID137370895
Molecular FormulaC28H23F3N2O5
Molecular Weight524.50 g/mol
Exact Mass524.16
IUPAC Name[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Oc3cccc(F)c3)c2o1
InChIInChI=1S/C28H23F3N2O5/c29-21-2-1-3-22(15-21)37-24-14-19(12-20-13-23(38-25(20)24)16-32-27(35)36)17-4-6-18(7-5-17)26(34)33-10-8-28(30,31)9-11-33/h1-7,12-15,32H,8-11,16H2,(H,35,36)
InChIKeyDWXCEKXNNWPBMA-UHFFFAOYSA-N
XLogP6.67
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
(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-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
CID 163364010
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
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
N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
CID 126611358
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123736468
(4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone
CID 174899206
[4-(7-cyclobutyloxy-2-ethyl-1-benzofuran-5-yl)-3-fluorophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 148678164

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid (CID 137370895) is [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid is O=C(O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(Oc3cccc(F)c3)c2o1.
What is the InChIKey of [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid?
The InChIKey is DWXCEKXNNWPBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5/c29-21-2-1-3-22(15-21)37-24-14-19(12-20-13-23(38-25(20)24)16-32-27(35)36)17-4-6-18(7-5-17)26(34)33-10-8-28(30,31)9-11-33/h1-7,12-15,32H,8-11,16H2,(H,35,36).
What are the key properties of [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid?
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid has a molecular weight of 524.50 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid is sourced from PubChem (CID 137370895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).