5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one

C22H22ClF3N2O2 — CID 160706187

IUPAC5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one
SMILESO=C(CCc1nccc(N2CCC3(CC2)COc2ccccc23)c1Cl)CC(F)(F)F
InChIInChI=1S/C22H22ClF3N2O2/c23-20-17(6-5-15(29)13-22(24,25)26)27-10-7-18(20)28-11-8-21(9-12-28)14-30-19-4-2-1-3-16(19)21/h1-4,7,10H,5-6,8-9,11-14H2
InChIKeyRRGJNHBRTAWWHO-UHFFFAOYSA-N
MW438.88 g/mol
LogP5.12
Rot. Bonds5

About 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one

5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one (PubChem CID 160706187) has the molecular formula C22H22ClF3N2O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one.

Molecular Properties

Compound Name5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one
PubChem CID160706187
Molecular FormulaC22H22ClF3N2O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC Name5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one
SMILESO=C(CCc1nccc(N2CCC3(CC2)COc2ccccc23)c1Cl)CC(F)(F)F
InChIInChI=1S/C22H22ClF3N2O2/c23-20-17(6-5-15(29)13-22(24,25)26)27-10-7-18(20)28-11-8-21(9-12-28)14-30-19-4-2-1-3-16(19)21/h1-4,7,10H,5-6,8-9,11-14H2
InChIKeyRRGJNHBRTAWWHO-UHFFFAOYSA-N
XLogP5.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.88
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one?
The IUPAC name of 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one (CID 160706187) is 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one.
What is the SMILES notation for 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one?
The canonical SMILES for 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one is O=C(CCc1nccc(N2CCC3(CC2)COc2ccccc23)c1Cl)CC(F)(F)F.
What is the InChIKey of 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one?
The InChIKey is RRGJNHBRTAWWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O2/c23-20-17(6-5-15(29)13-22(24,25)26)27-10-7-18(20)28-11-8-21(9-12-28)14-30-19-4-2-1-3-16(19)21/h1-4,7,10H,5-6,8-9,11-14H2.
What are the key properties of 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one?
5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one has a molecular weight of 438.88 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl-2-pyridinyl)-1,1,1-trifluoropentan-3-one is sourced from PubChem (CID 160706187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).