(2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen

C25H35F5N4O2S — CID 178123926

About (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen

(2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen (PubChem CID 178123926) has the molecular formula C25H35F5N4O2S and a molecular weight of 550.64 g/mol. Its IUPAC name is (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen
• PubChem CID: 178123926
• Molecular Formula: C25H35F5N4O2S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.24
• IUPAC Name: (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen
• SMILES: CC.CC(F)(F)S(=O)(=O)N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)[C@H](C23CCC(CC2)C3)C1.[H][H]
• InChI: InChI=1S/C23H27F5N4O2S.C2H6.H2/c1-21(24,25)35(33,34)31-11-16-8-17(23(26,27)28)2-3-19(16)32(12-18-10-29-14-30-18)20(13-31)22-6-4-15(9-22)5-7-22;1-2;/h2-3,8,10,14-15,20H,4-7,9,11-13H2,1H3,(H,29,30);1-2H3;1H/t15?,20-,22?;;/m0../s1
• InChIKey: YYODHKYRLPHULV-XDDMVBOMSA-N
• XLogP: 6.41
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen?

The IUPAC name of (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen (CID 178123926) is (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen.

What is the SMILES notation for (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen?

The canonical SMILES for (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen is CC.CC(F)(F)S(=O)(=O)N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)[C@H](C23CCC(CC2)C3)C1.[H][H].

What is the InChIKey of (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen?

The InChIKey is YYODHKYRLPHULV-XDDMVBOMSA-N. The full InChI is InChI=1S/C23H27F5N4O2S.C2H6.H2/c1-21(24,25)35(33,34)31-11-16-8-17(23(26,27)28)2-3-19(16)32(12-18-10-29-14-30-18)20(13-31)22-6-4-15(9-22)5-7-22;1-2;/h2-3,8,10,14-15,20H,4-7,9,11-13H2,1H3,(H,29,30);1-2H3;1H/t15?,20-,22?;;/m0../s1.

What are the key properties of (2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen?

(2R)-2-(1-bicyclo[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen has a molecular weight of 550.64 g/mol, XLogP of 6.41, 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[2.2.1]heptanyl)-4-(1,1-difluoroethylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepine;ethane;molecular hydrogen is sourced from PubChem (CID 178123926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).