1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C22H19ClF3NO3 — CID 72719189

IUPAC1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C22H19ClF3NO3/c23-18-7-5-14(13-17(18)22(24,25)26)6-8-19(28)27-11-9-21(10-12-27)16-4-2-1-3-15(16)20(29)30-21/h1-5,7,13H,6,8-12H2
InChIKeyXXPRTANXZUVHLS-UHFFFAOYSA-N
MW437.85 g/mol
LogP4.98
Rot. Bonds3

About 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 72719189) has the molecular formula C22H19ClF3NO3 and a molecular weight of 437.85 g/mol. Its IUPAC name is 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID72719189
Molecular FormulaC22H19ClF3NO3
Molecular Weight437.85 g/mol
Exact Mass437.10
IUPAC Name1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc21
InChIInChI=1S/C22H19ClF3NO3/c23-18-7-5-14(13-17(18)22(24,25)26)6-8-19(28)27-11-9-21(10-12-27)16-4-2-1-3-15(16)20(29)30-21/h1-5,7,13H,6,8-12H2
InChIKeyXXPRTANXZUVHLS-UHFFFAOYSA-N
XLogP4.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 72719189) is 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(C(=O)CCc3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccccc21.
What is the InChIKey of 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is XXPRTANXZUVHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO3/c23-18-7-5-14(13-17(18)22(24,25)26)6-8-19(28)27-11-9-21(10-12-27)16-4-2-1-3-15(16)20(29)30-21/h1-5,7,13H,6,8-12H2.
What are the key properties of 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 437.85 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 72719189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).