N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide

C45H36F4N8O6 — CID 67309577

IUPACN-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
SMILESO=C1OC2(CCN(C(=O)Nc3ccc4ncc(C(F)(F)F)cc4n3)CC2)c2ccccc21.O=C1OC2(CCN(C(=O)Nc3ncc(-c4cccc(F)c4)cn3)CC2)c2ccccc21
InChIInChI=1S/C23H19FN4O3.C22H17F3N4O3/c24-17-5-3-4-15(12-17)16-13-25-21(26-14-16)27-22(30)28-10-8-23(9-11-28)19-7-2-1-6-18(19)20(29)31-23;23-22(24,25)13-11-17-16(26-12-13)5-6-18(27-17)28-20(31)29-9-7-21(8-10-29)15-4-2-1-3-14(15)19(30)32-21/h1-7,12-14H,8-11H2,(H,25,26,27,30);1-6,11-12H,7-10H2,(H,27,28,31)
InChIKeyBCYDQOCCLBOLNR-UHFFFAOYSA-N
MW860.83 g/mol
LogP8.32
Rot. Bonds3

About N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide

N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide (PubChem CID 67309577) has the molecular formula C45H36F4N8O6 and a molecular weight of 860.83 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
PubChem CID67309577
Molecular FormulaC45H36F4N8O6
Molecular Weight860.83 g/mol
Exact Mass860.27
IUPAC NameN-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
SMILESO=C1OC2(CCN(C(=O)Nc3ccc4ncc(C(F)(F)F)cc4n3)CC2)c2ccccc21.O=C1OC2(CCN(C(=O)Nc3ncc(-c4cccc(F)c4)cn3)CC2)c2ccccc21
InChIInChI=1S/C23H19FN4O3.C22H17F3N4O3/c24-17-5-3-4-15(12-17)16-13-25-21(26-14-16)27-22(30)28-10-8-23(9-11-28)19-7-2-1-6-18(19)20(29)31-23;23-22(24,25)13-11-17-16(26-12-13)5-6-18(27-17)28-20(31)29-9-7-21(8-10-29)15-4-2-1-3-14(15)19(30)32-21/h1-7,12-14H,8-11H2,(H,25,26,27,30);1-6,11-12H,7-10H2,(H,27,28,31)
InChIKeyBCYDQOCCLBOLNR-UHFFFAOYSA-N
XLogP8.32
TPSA168.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.83
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide (CID 67309577) is N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide is O=C1OC2(CCN(C(=O)Nc3ccc4ncc(C(F)(F)F)cc4n3)CC2)c2ccccc21.O=C1OC2(CCN(C(=O)Nc3ncc(-c4cccc(F)c4)cn3)CC2)c2ccccc21.
What is the InChIKey of N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide?
The InChIKey is BCYDQOCCLBOLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3.C22H17F3N4O3/c24-17-5-3-4-15(12-17)16-13-25-21(26-14-16)27-22(30)28-10-8-23(9-11-28)19-7-2-1-6-18(19)20(29)31-23;23-22(24,25)13-11-17-16(26-12-13)5-6-18(27-17)28-20(31)29-9-7-21(8-10-29)15-4-2-1-3-14(15)19(30)32-21/h1-7,12-14H,8-11H2,(H,25,26,27,30);1-6,11-12H,7-10H2,(H,27,28,31).
What are the key properties of N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide?
N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide has a molecular weight of 860.83 g/mol, XLogP of 8.32, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)pyrimidin-2-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide;3-oxo-N-[7-(trifluoromethyl)-1,5-naphthyridin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 67309577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).