2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride

C26H31ClF3N5O2 — CID 140561392

About 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride

2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride (PubChem CID 140561392) has the molecular formula C26H31ClF3N5O2 and a molecular weight of 538.01 g/mol. Its IUPAC name is 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride
• PubChem CID: 140561392
• Molecular Formula: C26H31ClF3N5O2
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride
• SMILES: Cc1ccc(C#N)cc1N(CC(=O)NCCNCC(F)(F)F)CC(=O)N(C)C1Cc2ccccc2C1.Cl
• InChI: InChI=1S/C26H30F3N5O2.ClH/c1-18-7-8-19(14-30)11-23(18)34(15-24(35)32-10-9-31-17-26(27,28)29)16-25(36)33(2)22-12-20-5-3-4-6-21(20)13-22;/h3-8,11,22,31H,9-10,12-13,15-17H2,1-2H3,(H,32,35);1H
• InChIKey: MXMMDDJMOXOUMN-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride?

The IUPAC name of 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride (CID 140561392) is 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride.

What is the SMILES notation for 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride?

The canonical SMILES for 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride is Cc1ccc(C#N)cc1N(CC(=O)NCCNCC(F)(F)F)CC(=O)N(C)C1Cc2ccccc2C1.Cl.

What is the InChIKey of 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride?

The InChIKey is MXMMDDJMOXOUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2.ClH/c1-18-7-8-19(14-30)11-23(18)34(15-24(35)32-10-9-31-17-26(27,28)29)16-25(36)33(2)22-12-20-5-3-4-6-21(20)13-22;/h3-8,11,22,31H,9-10,12-13,15-17H2,1-2H3,(H,32,35);1H.

What are the key properties of 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride?

2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride has a molecular weight of 538.01 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-cyano-N-[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-2-methylanilino)-N-[2-(2,2,2-trifluoroethylamino)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 140561392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).