N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide

C20H13F4N5O3 — CID 170284549

IUPACN-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
SMILESO=C(Nc1ccc(OC2CC(F)(F)C2)c(F)c1)c1coc2cc(-c3nn[nH]n3)c(F)cc12
InChIInChI=1S/C20H13F4N5O3/c21-14-4-11-13(8-31-17(11)5-12(14)18-26-28-29-27-18)19(30)25-9-1-2-16(15(22)3-9)32-10-6-20(23,24)7-10/h1-5,8,10H,6-7H2,(H,25,30)(H,26,27,28,29)
InChIKeyCRKOERPWPFNQFK-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.32
Rot. Bonds5

About N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide

N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide (PubChem CID 170284549) has the molecular formula C20H13F4N5O3 and a molecular weight of 447.35 g/mol. Its IUPAC name is N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
PubChem CID170284549
Molecular FormulaC20H13F4N5O3
Molecular Weight447.35 g/mol
Exact Mass447.10
IUPAC NameN-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
SMILESO=C(Nc1ccc(OC2CC(F)(F)C2)c(F)c1)c1coc2cc(-c3nn[nH]n3)c(F)cc12
InChIInChI=1S/C20H13F4N5O3/c21-14-4-11-13(8-31-17(11)5-12(14)18-26-28-29-27-18)19(30)25-9-1-2-16(15(22)3-9)32-10-6-20(23,24)7-10/h1-5,8,10H,6-7H2,(H,25,30)(H,26,27,28,29)
InChIKeyCRKOERPWPFNQFK-UHFFFAOYSA-N
XLogP4.32
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide (CID 170284549) is N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide is O=C(Nc1ccc(OC2CC(F)(F)C2)c(F)c1)c1coc2cc(-c3nn[nH]n3)c(F)cc12.
What is the InChIKey of N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide?
The InChIKey is CRKOERPWPFNQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O3/c21-14-4-11-13(8-31-17(11)5-12(14)18-26-28-29-27-18)19(30)25-9-1-2-16(15(22)3-9)32-10-6-20(23,24)7-10/h1-5,8,10H,6-7H2,(H,25,30)(H,26,27,28,29).
What are the key properties of N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide?
N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide has a molecular weight of 447.35 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 170284549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).