(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol

C20H20F6N4O3S — CID 178124097

About (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol

(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol (PubChem CID 178124097) has the molecular formula C20H20F6N4O3S and a molecular weight of 510.46 g/mol. Its IUPAC name is (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol.

Molecular Properties

• Compound Name: (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol
• PubChem CID: 178124097
• Molecular Formula: C20H20F6N4O3S
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.12
• IUPAC Name: (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol
• SMILES: O=S(=O)(N1Cc2c(ccc(C(F)(F)F)c2O)N(Cc2cnc[nH]2)[C@H](C23CC(C2)C3)C1)C(F)(F)F
• InChI: InChI=1S/C20H20F6N4O3S/c21-19(22,23)14-1-2-15-13(17(14)31)8-29(34(32,33)20(24,25)26)9-16(18-3-11(4-18)5-18)30(15)7-12-6-27-10-28-12/h1-2,6,10-11,16,31H,3-5,7-9H2,(H,27,28)/t11?,16-,18?/m0/s1
• InChIKey: JFTLDNVFRPIIMH-DTBJDSCCSA-N
• XLogP: 3.97
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol?

The IUPAC name of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol (CID 178124097) is (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol.

What is the SMILES notation for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol?

The canonical SMILES for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol is O=S(=O)(N1Cc2c(ccc(C(F)(F)F)c2O)N(Cc2cnc[nH]2)[C@H](C23CC(C2)C3)C1)C(F)(F)F.

What is the InChIKey of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol?

The InChIKey is JFTLDNVFRPIIMH-DTBJDSCCSA-N. The full InChI is InChI=1S/C20H20F6N4O3S/c21-19(22,23)14-1-2-15-13(17(14)31)8-29(34(32,33)20(24,25)26)9-16(18-3-11(4-18)5-18)30(15)7-12-6-27-10-28-12/h1-2,6,10-11,16,31H,3-5,7-9H2,(H,27,28)/t11?,16-,18?/m0/s1.

What are the key properties of (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol?

(2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol has a molecular weight of 510.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-6-ol is sourced from PubChem (CID 178124097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).