[(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C31H36F9N3O4 — CID 87825550

About [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 87825550) has the molecular formula C31H36F9N3O4 and a molecular weight of 685.63 g/mol. Its IUPAC name is [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
• PubChem CID: 87825550
• Molecular Formula: C31H36F9N3O4
• Molecular Weight: 685.63 g/mol
• Exact Mass: 685.26
• IUPAC Name: [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
• SMILES: COCC1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(F)(F)F)cc3)C2)CC(COC)O1
• InChI: InChI=1S/C31H36F9N3O4/c1-45-18-26-16-42(17-27(47-26)19-46-2)8-7-41-9-10-43(25(15-41)11-20-3-5-22(6-4-20)29(32,33)34)28(44)21-12-23(30(35,36)37)14-24(13-21)31(38,39)40/h3-6,12-14,25-27H,7-11,15-19H2,1-2H3/t25-,26?,27?/m1/s1
• InChIKey: HQMCZPZWPNLZKQ-FKDZAPPDSA-N
• XLogP: 5.47
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.63
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 87825550) is [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is COCC1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(F)(F)F)cc3)C2)CC(COC)O1.

What is the InChIKey of [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

The InChIKey is HQMCZPZWPNLZKQ-FKDZAPPDSA-N. The full InChI is InChI=1S/C31H36F9N3O4/c1-45-18-26-16-42(17-27(47-26)19-46-2)8-7-41-9-10-43(25(15-41)11-20-3-5-22(6-4-20)29(32,33)34)28(44)21-12-23(30(35,36)37)14-24(13-21)31(38,39)40/h3-6,12-14,25-27H,7-11,15-19H2,1-2H3/t25-,26?,27?/m1/s1.

What are the key properties of [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?

[(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 685.63 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[2-[2,6-bis(methoxymethyl)morpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87825550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).