1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one

C28H26F3N3O2 — CID 3995392

IUPAC1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one
SMILESO=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H26F3N3O2/c29-28(30,31)36-23-12-10-22(11-13-23)32-26-24-8-4-5-9-25(24)34(27(26)35)19-33-16-14-21(15-17-33)18-20-6-2-1-3-7-20/h1-13,21H,14-19H2/b32-26-
InChIKeyLNGYFKIKXQOWOG-FSRJSHLRSA-N
MW493.53 g/mol
LogP5.96
Rot. Bonds6

About 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one

1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one (PubChem CID 3995392) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one
PubChem CID3995392
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one
SMILESO=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H26F3N3O2/c29-28(30,31)36-23-12-10-22(11-13-23)32-26-24-8-4-5-9-25(24)34(27(26)35)19-33-16-14-21(15-17-33)18-20-6-2-1-3-7-20/h1-13,21H,14-19H2/b32-26-
InChIKeyLNGYFKIKXQOWOG-FSRJSHLRSA-N
XLogP5.96
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one?
The IUPAC name of 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one (CID 3995392) is 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one is O=C1/C(=N\c2ccc(OC(F)(F)F)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one?
The InChIKey is LNGYFKIKXQOWOG-FSRJSHLRSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c29-28(30,31)36-23-12-10-22(11-13-23)32-26-24-8-4-5-9-25(24)34(27(26)35)19-33-16-14-21(15-17-33)18-20-6-2-1-3-7-20/h1-13,21H,14-19H2/b32-26-.
What are the key properties of 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one?
1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one has a molecular weight of 493.53 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylpiperidin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]iminoindol-2-one is sourced from PubChem (CID 3995392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).