(2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone

C27H24F3N3O3S — CID 66587653

IUPAC(2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone
SMILESNc1ccc(N2CCCCC2)cc1C(=O)c1cc2ccc(C(F)(F)F)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H24F3N3O3S/c28-27(29,30)19-10-9-18-15-25(33(24(18)16-19)37(35,36)21-7-3-1-4-8-21)26(34)22-17-20(11-12-23(22)31)32-13-5-2-6-14-32/h1,3-4,7-12,15-17H,2,5-6,13-14,31H2
InChIKeyJAAUIXLUNQMELC-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.70
Rot. Bonds5

About (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone

(2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone (PubChem CID 66587653) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone
PubChem CID66587653
Molecular FormulaC27H24F3N3O3S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Name(2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone
SMILESNc1ccc(N2CCCCC2)cc1C(=O)c1cc2ccc(C(F)(F)F)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H24F3N3O3S/c28-27(29,30)19-10-9-18-15-25(33(24(18)16-19)37(35,36)21-7-3-1-4-8-21)26(34)22-17-20(11-12-23(22)31)32-13-5-2-6-14-32/h1,3-4,7-12,15-17H,2,5-6,13-14,31H2
InChIKeyJAAUIXLUNQMELC-UHFFFAOYSA-N
XLogP5.70
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone?
The IUPAC name of (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone (CID 66587653) is (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone.
What is the SMILES notation for (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone?
The canonical SMILES for (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone is Nc1ccc(N2CCCCC2)cc1C(=O)c1cc2ccc(C(F)(F)F)cc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone?
The InChIKey is JAAUIXLUNQMELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c28-27(29,30)19-10-9-18-15-25(33(24(18)16-19)37(35,36)21-7-3-1-4-8-21)26(34)22-17-20(11-12-23(22)31)32-13-5-2-6-14-32/h1,3-4,7-12,15-17H,2,5-6,13-14,31H2.
What are the key properties of (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone?
(2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone has a molecular weight of 527.57 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-piperidin-1-ylphenyl)-[1-(benzenesulfonyl)-6-(trifluoromethyl)indol-2-yl]methanone is sourced from PubChem (CID 66587653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).