3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one

C22H22F3NO3 — CID 175498744

IUPAC3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
SMILESCc1cc(OC(F)(F)F)ccc1CC1OC(=O)c2cc(C3CCNCC3)ccc21
InChIInChI=1S/C22H22F3NO3/c1-13-10-17(29-22(23,24)25)4-2-15(13)12-20-18-5-3-16(11-19(18)21(27)28-20)14-6-8-26-9-7-14/h2-5,10-11,14,20,26H,6-9,12H2,1H3
InChIKeyODUWUVPXEBBJDT-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.81
Rot. Bonds4

About 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one

3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one (PubChem CID 175498744) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
PubChem CID175498744
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
SMILESCc1cc(OC(F)(F)F)ccc1CC1OC(=O)c2cc(C3CCNCC3)ccc21
InChIInChI=1S/C22H22F3NO3/c1-13-10-17(29-22(23,24)25)4-2-15(13)12-20-18-5-3-16(11-19(18)21(27)28-20)14-6-8-26-9-7-14/h2-5,10-11,14,20,26H,6-9,12H2,1H3
InChIKeyODUWUVPXEBBJDT-UHFFFAOYSA-N
XLogP4.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The IUPAC name of 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one (CID 175498744) is 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one is Cc1cc(OC(F)(F)F)ccc1CC1OC(=O)c2cc(C3CCNCC3)ccc21.
What is the InChIKey of 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
The InChIKey is ODUWUVPXEBBJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-13-10-17(29-22(23,24)25)4-2-15(13)12-20-18-5-3-16(11-19(18)21(27)28-20)14-6-8-26-9-7-14/h2-5,10-11,14,20,26H,6-9,12H2,1H3.
What are the key properties of 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one?
3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one has a molecular weight of 405.42 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 175498744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).