[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H31F3N4O — CID 178123175

About [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone

[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 178123175) has the molecular formula C28H31F3N4O and a molecular weight of 496.58 g/mol. Its IUPAC name is [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 178123175
• Molecular Formula: C28H31F3N4O
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.24
• IUPAC Name: [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCC2CCCC2)C1
• InChI: InChI=1S/C28H31F3N4O/c29-28(30,31)23-12-10-21(11-13-23)27(36)34-16-22-7-3-4-8-26(22)35(17-24-15-32-19-33-24)25(18-34)14-9-20-5-1-2-6-20/h3-4,7-8,10-13,15,19-20,25H,1-2,5-6,9,14,16-18H2,(H,32,33)
• InChIKey: YLXHBSCDGNSJBP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 178123175) is [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCC2CCCC2)C1.

What is the InChIKey of [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is YLXHBSCDGNSJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O/c29-28(30,31)23-12-10-21(11-13-23)27(36)34-16-22-7-3-4-8-26(22)35(17-24-15-32-19-33-24)25(18-34)14-9-20-5-1-2-6-20/h3-4,7-8,10-13,15,19-20,25H,1-2,5-6,9,14,16-18H2,(H,32,33).

What are the key properties of [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone?

[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 496.58 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 178123175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).