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

C29H33F3N4O — CID 178123490

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

1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 178123490) has the molecular formula C29H33F3N4O and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 178123490
• Molecular Formula: C29H33F3N4O
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.26
• IUPAC Name: 1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• SMILES: O=C(Cc1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](CCC2CCCC2)C1
• InChI: InChI=1S/C29H33F3N4O/c30-29(31,32)24-12-9-22(10-13-24)15-28(37)35-17-23-7-3-4-8-27(23)36(18-25-16-33-20-34-25)26(19-35)14-11-21-5-1-2-6-21/h3-4,7-10,12-13,16,20-21,26H,1-2,5-6,11,14-15,17-19H2,(H,33,34)/t26-/m1/s1
• InChIKey: KSBFLAABHLYWFP-AREMUKBSSA-N
• XLogP: 6.36
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 178123490) is 1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1Cc2ccccc2N(Cc2cnc[nH]2)[C@H](CCC2CCCC2)C1.

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

The InChIKey is KSBFLAABHLYWFP-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33F3N4O/c30-29(31,32)24-12-9-22(10-13-24)15-28(37)35-17-23-7-3-4-8-27(23)36(18-25-16-33-20-34-25)26(19-35)14-11-21-5-1-2-6-21/h3-4,7-10,12-13,16,20-21,26H,1-2,5-6,11,14-15,17-19H2,(H,33,34)/t26-/m1/s1.

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

1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 510.60 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 178123490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).