1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone

C20H20F6N4O — CID 178123947

About 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone

1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 178123947) has the molecular formula C20H20F6N4O and a molecular weight of 446.40 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
• PubChem CID: 178123947
• Molecular Formula: C20H20F6N4O
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.15
• IUPAC Name: 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone
• SMILES: O=C(N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)[C@@H](CC2CC2)C1)C(F)(F)F
• InChI: InChI=1S/C20H20F6N4O/c21-19(22,23)14-3-4-17-13(6-14)8-29(18(31)20(24,25)26)10-16(5-12-1-2-12)30(17)9-15-7-27-11-28-15/h3-4,6-7,11-12,16H,1-2,5,8-10H2,(H,27,28)/t16-/m0/s1
• InChIKey: APTUDFIKFOVUEX-INIZCTEOSA-N
• XLogP: 4.51
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone (CID 178123947) is 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone is O=C(N1Cc2cc(C(F)(F)F)ccc2N(Cc2cnc[nH]2)[C@@H](CC2CC2)C1)C(F)(F)F.

What is the InChIKey of 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?

The InChIKey is APTUDFIKFOVUEX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F6N4O/c21-19(22,23)14-3-4-17-13(6-14)8-29(18(31)20(24,25)26)10-16(5-12-1-2-12)30(17)9-15-7-27-11-28-15/h3-4,6-7,11-12,16H,1-2,5,8-10H2,(H,27,28)/t16-/m0/s1.

What are the key properties of 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone?

1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 446.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 178123947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).