ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate

C28H30F6N4O4 — CID 22184521

About ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate

ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate (PubChem CID 22184521) has the molecular formula C28H30F6N4O4 and a molecular weight of 600.56 g/mol. Its IUPAC name is ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate
• PubChem CID: 22184521
• Molecular Formula: C28H30F6N4O4
• Molecular Weight: 600.56 g/mol
• Exact Mass: 600.22
• IUPAC Name: ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate
• SMILES: CCOC(=O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C28H30F6N4O4/c1-2-42-24(39)23(15-17-13-19(27(29,30)31)16-20(14-17)28(32,33)34)36-25(40)37-10-8-21(9-11-37)38-12-7-18-5-3-4-6-22(18)35-26(38)41/h3-6,13-14,16,21,23H,2,7-12,15H2,1H3,(H,35,41)(H,36,40)
• InChIKey: JIVPCQPNISOVDB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate (CID 22184521) is ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The canonical SMILES for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate is CCOC(=O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate?

The InChIKey is JIVPCQPNISOVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N4O4/c1-2-42-24(39)23(15-17-13-19(27(29,30)31)16-20(14-17)28(32,33)34)36-25(40)37-10-8-21(9-11-37)38-12-7-18-5-3-4-6-22(18)35-26(38)41/h3-6,13-14,16,21,23H,2,7-12,15H2,1H3,(H,35,41)(H,36,40).

What are the key properties of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate?

ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate has a molecular weight of 600.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 22184521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).