1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C22H22F3N3O — CID 1041520

IUPAC1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCC1CCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)CC1
InChIInChI=1S/C22H22F3N3O/c1-15-9-11-27(12-10-15)14-28-19-8-3-2-7-18(19)20(21(28)29)26-17-6-4-5-16(13-17)22(23,24)25/h2-8,13,15H,9-12,14H2,1H3/b26-20-
InChIKeyWQNDVWCHYIYSQL-QOMWVZHYSA-N
MW401.43 g/mol
LogP4.86
Rot. Bonds3

About 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 1041520) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID1041520
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCC1CCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)CC1
InChIInChI=1S/C22H22F3N3O/c1-15-9-11-27(12-10-15)14-28-19-8-3-2-7-18(19)20(21(28)29)26-17-6-4-5-16(13-17)22(23,24)25/h2-8,13,15H,9-12,14H2,1H3/b26-20-
InChIKeyWQNDVWCHYIYSQL-QOMWVZHYSA-N
XLogP4.86
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 1041520) is 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CC1CCN(CN2C(=O)/C(=N\c3cccc(C(F)(F)F)c3)c3ccccc32)CC1.
What is the InChIKey of 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is WQNDVWCHYIYSQL-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-15-9-11-27(12-10-15)14-28-19-8-3-2-7-18(19)20(21(28)29)26-17-6-4-5-16(13-17)22(23,24)25/h2-8,13,15H,9-12,14H2,1H3/b26-20-.
What are the key properties of 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 401.43 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 1041520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).