3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide

C24H19F3N4O3 — CID 44583463

IUPAC3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
SMILESO=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4C(F)(F)F)cn3)CC2)c2ccccc21
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)19-8-4-1-5-16(19)15-13-28-21(29-14-15)30-22(33)31-11-9-23(10-12-31)18-7-3-2-6-17(18)20(32)34-23/h1-8,13-14H,9-12H2,(H,28,29,30,33)
InChIKeyNAQDRMCFXQUHPS-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.86
Rot. Bonds2

About 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide

3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide (PubChem CID 44583463) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
PubChem CID44583463
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
SMILESO=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4C(F)(F)F)cn3)CC2)c2ccccc21
InChIInChI=1S/C24H19F3N4O3/c25-24(26,27)19-8-4-1-5-16(19)15-13-28-21(29-14-15)30-22(33)31-11-9-23(10-12-31)18-7-3-2-6-17(18)20(32)34-23/h1-8,13-14H,9-12H2,(H,28,29,30,33)
InChIKeyNAQDRMCFXQUHPS-UHFFFAOYSA-N
XLogP4.86
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide?
The IUPAC name of 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide (CID 44583463) is 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide is O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4C(F)(F)F)cn3)CC2)c2ccccc21.
What is the InChIKey of 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide?
The InChIKey is NAQDRMCFXQUHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c25-24(26,27)19-8-4-1-5-16(19)15-13-28-21(29-14-15)30-22(33)31-11-9-23(10-12-31)18-7-3-2-6-17(18)20(32)34-23/h1-8,13-14H,9-12H2,(H,28,29,30,33).
What are the key properties of 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide?
3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[5-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 44583463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).