[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride

C28H33Cl2F8N3O2 — CID 87825511

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87825511) has the molecular formula C28H33Cl2F8N3O2 and a molecular weight of 666.48 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 87825511
• Molecular Formula: C28H33Cl2F8N3O2
• Molecular Weight: 666.48 g/mol
• Exact Mass: 665.18
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
• SMILES: CC1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)c(F)c3)C2)CC(C)O1.Cl.Cl
• InChI: InChI=1S/C28H31F8N3O2.2ClH/c1-17-14-38(15-18(2)41-17)6-5-37-7-8-39(23(16-37)9-19-3-4-24(29)25(30)10-19)26(40)20-11-21(27(31,32)33)13-22(12-20)28(34,35)36;;/h3-4,10-13,17-18,23H,5-9,14-16H2,1-2H3;2*1H/t17?,18?,23-;;/m1../s1
• InChIKey: OMXOZUIQUFQSCC-VUJIWCTISA-N
• XLogP: 6.32
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.48
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 87825511) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride is CC1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(F)c(F)c3)C2)CC(C)O1.Cl.Cl.

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

The InChIKey is OMXOZUIQUFQSCC-VUJIWCTISA-N. The full InChI is InChI=1S/C28H31F8N3O2.2ClH/c1-17-14-38(15-18(2)41-17)6-5-37-7-8-39(23(16-37)9-19-3-4-24(29)25(30)10-19)26(40)20-11-21(27(31,32)33)13-22(12-20)28(34,35)36;;/h3-4,10-13,17-18,23H,5-9,14-16H2,1-2H3;2*1H/t17?,18?,23-;;/m1../s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 666.48 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-difluorophenyl)methyl]-4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87825511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).