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

C25H17F3N4O3 — CID 71621045

IUPAC5-[[1-[4-(trifluoromethyl)-1H-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)C3c3nc4c(C(F)(F)F)cccc4[nH]3)ccnc2N1
InChIInChI=1S/C25H17F3N4O3/c26-25(27,28)14-2-1-3-15-21(14)32-24(30-15)20-19-13-10-11(4-6-16(13)35-22(19)20)34-17-8-9-29-23-12(17)5-7-18(33)31-23/h1-4,6,8-10,19-20,22H,5,7H2,(H,30,32)(H,29,31,33)
InChIKeyYXCSCACYLKERDI-UHFFFAOYSA-N
MW478.43 g/mol
LogP5.30
Rot. Bonds3

About 5-[[1-[4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)-1H-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 71621045) has the molecular formula C25H17F3N4O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is 5-[[1-[4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71621045
Molecular FormulaC25H17F3N4O3
Molecular Weight478.43 g/mol
Exact Mass478.13
IUPAC Name5-[[1-[4-(trifluoromethyl)-1H-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)C3c3nc4c(C(F)(F)F)cccc4[nH]3)ccnc2N1
InChIInChI=1S/C25H17F3N4O3/c26-25(27,28)14-2-1-3-15-21(14)32-24(30-15)20-19-13-10-11(4-6-16(13)35-22(19)20)34-17-8-9-29-23-12(17)5-7-18(33)31-23/h1-4,6,8-10,19-20,22H,5,7H2,(H,30,32)(H,29,31,33)
InChIKeyYXCSCACYLKERDI-UHFFFAOYSA-N
XLogP5.30
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71621045) is 5-[[1-[4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)-1H-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)C3c3nc4c(C(F)(F)F)cccc4[nH]3)ccnc2N1.
What is the InChIKey of 5-[[1-[4-(trifluoromethyl)-1H-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 YXCSCACYLKERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3/c26-25(27,28)14-2-1-3-15-21(14)32-24(30-15)20-19-13-10-11(4-6-16(13)35-22(19)20)34-17-8-9-29-23-12(17)5-7-18(33)31-23/h1-4,6,8-10,19-20,22H,5,7H2,(H,30,32)(H,29,31,33).
What are the key properties of 5-[[1-[4-(trifluoromethyl)-1H-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-[4-(trifluoromethyl)-1H-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 478.43 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-(trifluoromethyl)-1H-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 71621045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).