2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C25H33F3N4O2S — CID 178123221

About 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123221) has the molecular formula C25H33F3N4O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 178123221
• Molecular Formula: C25H33F3N4O2S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: Cc1ncc(CN2c3ccc(C4CC4)cc3CN(S(=O)(=O)C(F)(F)F)CC2CCC2CCCC2)[nH]1
• InChI: InChI=1S/C25H33F3N4O2S/c1-17-29-13-22(30-17)15-32-23(10-6-18-4-2-3-5-18)16-31(35(33,34)25(26,27)28)14-21-12-20(19-7-8-19)9-11-24(21)32/h9,11-13,18-19,23H,2-8,10,14-16H2,1H3,(H,29,30)
• InChIKey: CKQNPIZIPHCORL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123221) is 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is Cc1ncc(CN2c3ccc(C4CC4)cc3CN(S(=O)(=O)C(F)(F)F)CC2CCC2CCCC2)[nH]1.

What is the InChIKey of 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is CKQNPIZIPHCORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O2S/c1-17-29-13-22(30-17)15-32-23(10-6-18-4-2-3-5-18)16-31(35(33,34)25(26,27)28)14-21-12-20(19-7-8-19)9-11-24(21)32/h9,11-13,18-19,23H,2-8,10,14-16H2,1H3,(H,29,30).

What are the key properties of 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?

2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 510.63 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopentylethyl)-7-cyclopropyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).