(2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine

C29H33F3N4O2S — CID 178123520

About (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123520) has the molecular formula C29H33F3N4O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 178123520
• Molecular Formula: C29H33F3N4O2S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.23
• IUPAC Name: (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2Cc3cc(C(F)(F)F)ccc3N(Cc3cnc[nH]3)[C@H](C34CC(C3)C4)C2)cc1
• InChI: InChI=1S/C29H33F3N4O2S/c1-27(2,3)21-4-7-24(8-5-21)39(37,38)35-15-20-10-22(29(30,31)32)6-9-25(20)36(16-23-14-33-18-34-23)26(17-35)28-11-19(12-28)13-28/h4-10,14,18-19,26H,11-13,15-17H2,1-3H3,(H,33,34)/t19?,26-,28?/m0/s1
• InChIKey: RCZCZBQSRNRGIB-FBYQLZDJSA-N
• XLogP: 6.11
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123520) is (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine is CC(C)(C)c1ccc(S(=O)(=O)N2Cc3cc(C(F)(F)F)ccc3N(Cc3cnc[nH]3)[C@H](C34CC(C3)C4)C2)cc1.

What is the InChIKey of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is RCZCZBQSRNRGIB-FBYQLZDJSA-N. The full InChI is InChI=1S/C29H33F3N4O2S/c1-27(2,3)21-4-7-24(8-5-21)39(37,38)35-15-20-10-22(29(30,31)32)6-9-25(20)36(16-23-14-33-18-34-23)26(17-35)28-11-19(12-28)13-28/h4-10,14,18-19,26H,11-13,15-17H2,1-3H3,(H,33,34)/t19?,26-,28?/m0/s1.

What are the key properties of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine?

(2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 558.67 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-4-(4-tert-butylphenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).