2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine

C20H24F3N5O2S — CID 178123147

About 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine

2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine (PubChem CID 178123147) has the molecular formula C20H24F3N5O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine.

Molecular Properties

• Compound Name: 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine
• PubChem CID: 178123147
• Molecular Formula: C20H24F3N5O2S
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.16
• IUPAC Name: 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine
• SMILES: CNc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC(C13CC(C1)C3)N2Cc1cnc[nH]1
• InChI: InChI=1S/C20H24F3N5O2S/c1-24-15-2-3-17-14(4-15)9-27(31(29,30)20(21,22)23)11-18(19-5-13(6-19)7-19)28(17)10-16-8-25-12-26-16/h2-4,8,12-13,18,24H,5-7,9-11H2,1H3,(H,25,26)
• InChIKey: UKQTTXSZTZMQPJ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine (CID 178123147) is 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine.

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

The canonical SMILES for 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine is CNc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC(C13CC(C1)C3)N2Cc1cnc[nH]1.

What is the InChIKey of 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine?

The InChIKey is UKQTTXSZTZMQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2S/c1-24-15-2-3-17-14(4-15)9-27(31(29,30)20(21,22)23)11-18(19-5-13(6-19)7-19)28(17)10-16-8-25-12-26-16/h2-4,8,12-13,18,24H,5-7,9-11H2,1H3,(H,25,26).

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

2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine has a molecular weight of 455.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-bicyclo[1.1.1]pentanyl)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-7-amine is sourced from PubChem (CID 178123147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).