2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione

C24H21F3N4O2 — CID 23646514

IUPAC2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione
SMILESNC1CCCN(c2nc3c(n2Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)18-10-4-1-6-14(18)12-31-20-19(29-23(31)30-11-5-7-15(28)13-30)21(32)16-8-2-3-9-17(16)22(20)33/h1-4,6,8-10,15H,5,7,11-13,28H2
InChIKeyRYSKFXDNLZWOKH-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.65
Rot. Bonds3

About 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione

2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione (PubChem CID 23646514) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione
PubChem CID23646514
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione
SMILESNC1CCCN(c2nc3c(n2Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)18-10-4-1-6-14(18)12-31-20-19(29-23(31)30-11-5-7-15(28)13-30)21(32)16-8-2-3-9-17(16)22(20)33/h1-4,6,8-10,15H,5,7,11-13,28H2
InChIKeyRYSKFXDNLZWOKH-UHFFFAOYSA-N
XLogP3.65
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione (CID 23646514) is 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione is NC1CCCN(c2nc3c(n2Cc2ccccc2C(F)(F)F)C(=O)c2ccccc2C3=O)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione?
The InChIKey is RYSKFXDNLZWOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)18-10-4-1-6-14(18)12-31-20-19(29-23(31)30-11-5-7-15(28)13-30)21(32)16-8-2-3-9-17(16)22(20)33/h1-4,6,8-10,15H,5,7,11-13,28H2.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione?
2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione has a molecular weight of 454.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 23646514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).