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

C31H41Cl2F6N3O2 — CID 87947146

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87947146) has the molecular formula C31H41Cl2F6N3O2 and a molecular weight of 672.58 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 87947146
• Molecular Formula: C31H41Cl2F6N3O2
• Molecular Weight: 672.58 g/mol
• Exact Mass: 671.25
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
• SMILES: Cc1ccc(C[C@@H]2CN(CCCN3CCOCC3(C)C)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl
• InChI: InChI=1S/C31H39F6N3O2.2ClH/c1-21-6-7-23(14-22(21)2)15-27-19-38(8-5-9-39-12-13-42-20-29(39,3)4)10-11-40(27)28(41)24-16-25(30(32,33)34)18-26(17-24)31(35,36)37;;/h6-7,14,16-18,27H,5,8-13,15,19-20H2,1-4H3;2*1H/t27-;;/m1../s1
• InChIKey: VKLFJXJSZGVDOQ-KFSCGDPASA-N
• XLogP: 7.05
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.58
LogP ≤ 5	7.05
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)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 87947146) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(C[C@@H]2CN(CCCN3CCOCC3(C)C)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.Cl.Cl.

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

The InChIKey is VKLFJXJSZGVDOQ-KFSCGDPASA-N. The full InChI is InChI=1S/C31H39F6N3O2.2ClH/c1-21-6-7-23(14-22(21)2)15-27-19-38(8-5-9-39-12-13-42-20-29(39,3)4)10-11-40(27)28(41)24-16-25(30(32,33)34)18-26(17-24)31(35,36)37;;/h6-7,14,16-18,27H,5,8-13,15,19-20H2,1-4H3;2*1H/t27-;;/m1../s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 672.58 g/mol, XLogP of 7.05, 7 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)-4-[3-(3,3-dimethylmorpholin-4-yl)propyl]-2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87947146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).