1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C21H16F3N3O2 — CID 67309249

IUPAC1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3ccc4ncc(C(F)(F)F)cc4n3)CC2)c2ccccc21
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)13-11-17-16(25-12-13)5-6-18(26-17)27-9-7-20(8-10-27)15-4-2-1-3-14(15)19(28)29-20/h1-6,11-12H,7-10H2
InChIKeyMKABGJKDMGSVAB-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.31
Rot. Bonds1

About 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 67309249) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID67309249
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3ccc4ncc(C(F)(F)F)cc4n3)CC2)c2ccccc21
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)13-11-17-16(25-12-13)5-6-18(26-17)27-9-7-20(8-10-27)15-4-2-1-3-14(15)19(28)29-20/h1-6,11-12H,7-10H2
InChIKeyMKABGJKDMGSVAB-UHFFFAOYSA-N
XLogP4.31
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 67309249) is 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(c3ccc4ncc(C(F)(F)F)cc4n3)CC2)c2ccccc21.
What is the InChIKey of 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is MKABGJKDMGSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)13-11-17-16(25-12-13)5-6-18(26-17)27-9-7-20(8-10-27)15-4-2-1-3-14(15)19(28)29-20/h1-6,11-12H,7-10H2.
What are the key properties of 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 399.37 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 67309249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).