(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C28H33F3N4O2S — CID 178124079

About (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178124079) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 178124079
• Molecular Formula: C28H33F3N4O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: Cc1cccc2c1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C[C@@H](CCC1CCCC1)N2Cc1cnc[nH]1
• InChI: InChI=1S/C28H33F3N4O2S/c1-20-5-4-8-27-26(20)18-34(38(36,37)25-13-10-22(11-14-25)28(29,30)31)17-24(12-9-21-6-2-3-7-21)35(27)16-23-15-32-19-33-23/h4-5,8,10-11,13-15,19,21,24H,2-3,6-7,9,12,16-18H2,1H3,(H,32,33)/t24-/m1/s1
• InChIKey: ZYKCDNKKCJSYKE-XMMPIXPASA-N
• XLogP: 6.29
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 178124079) is (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is Cc1cccc2c1CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C[C@@H](CCC1CCCC1)N2Cc1cnc[nH]1.

What is the InChIKey of (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is ZYKCDNKKCJSYKE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c1-20-5-4-8-27-26(20)18-34(38(36,37)25-13-10-22(11-14-25)28(29,30)31)17-24(12-9-21-6-2-3-7-21)35(27)16-23-15-32-19-33-23/h4-5,8,10-11,13-15,19,21,24H,2-3,6-7,9,12,16-18H2,1H3,(H,32,33)/t24-/m1/s1.

What are the key properties of (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 546.66 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178124079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).