5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C27H21F3N4O4 — CID 71621373

IUPAC5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(C(F)(F)F)ccc4n3CCO)ccnc2N1
InChIInChI=1S/C27H21F3N4O4/c28-27(29,30)13-1-4-18-17(11-13)32-26(34(18)9-10-35)23-22-16-12-14(2-5-19(16)38-24(22)23)37-20-7-8-31-25-15(20)3-6-21(36)33-25/h1-2,4-5,7-8,11-12,22-24,35H,3,6,9-10H2,(H,31,33,36)
InChIKeyKLZJZIQBYPVAEM-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.76
Rot. Bonds5

About 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71621373) has the molecular formula C27H21F3N4O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71621373
Molecular FormulaC27H21F3N4O4
Molecular Weight522.48 g/mol
Exact Mass522.15
IUPAC Name5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(C(F)(F)F)ccc4n3CCO)ccnc2N1
InChIInChI=1S/C27H21F3N4O4/c28-27(29,30)13-1-4-18-17(11-13)32-26(34(18)9-10-35)23-22-16-12-14(2-5-19(16)38-24(22)23)37-20-7-8-31-25-15(20)3-6-21(36)33-25/h1-2,4-5,7-8,11-12,22-24,35H,3,6,9-10H2,(H,31,33,36)
InChIKeyKLZJZIQBYPVAEM-UHFFFAOYSA-N
XLogP4.76
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71621373) is 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(C(F)(F)F)ccc4n3CCO)ccnc2N1.
What is the InChIKey of 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is KLZJZIQBYPVAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4/c28-27(29,30)13-1-4-18-17(11-13)32-26(34(18)9-10-35)23-22-16-12-14(2-5-19(16)38-24(22)23)37-20-7-8-31-25-15(20)3-6-21(36)33-25/h1-2,4-5,7-8,11-12,22-24,35H,3,6,9-10H2,(H,31,33,36).
What are the key properties of 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 522.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[1-(2-hydroxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71621373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).