[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride

C33H41Cl2F6N3O3 — CID 87947266

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87947266) has the molecular formula C33H41Cl2F6N3O3 and a molecular weight of 712.60 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 87947266
• Molecular Formula: C33H41Cl2F6N3O3
• Molecular Weight: 712.60 g/mol
• Exact Mass: 711.24
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride
• SMILES: COCC1(C)COCCN1CC#CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C)c(C)c2)C1.Cl.Cl
• InChI: InChI=1S/C33H39F6N3O3.2ClH/c1-23-7-8-25(15-24(23)2)16-29-20-40(9-5-6-10-41-13-14-45-22-31(41,3)21-44-4)11-12-42(29)30(43)26-17-27(32(34,35)36)19-28(18-26)33(37,38)39;;/h7-8,15,17-19,29H,9-14,16,20-22H2,1-4H3;2*1H/t29-,31?;;/m1../s1
• InChIKey: DASFXILDRFGMFQ-FGVJXPAPSA-N
• XLogP: 6.29
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.60
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride (CID 87947266) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride is COCC1(C)COCCN1CC#CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(C)c(C)c2)C1.Cl.Cl.

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

The InChIKey is DASFXILDRFGMFQ-FGVJXPAPSA-N. The full InChI is InChI=1S/C33H39F6N3O3.2ClH/c1-23-7-8-25(15-24(23)2)16-29-20-40(9-5-6-10-41-13-14-45-22-31(41,3)21-44-4)11-12-42(29)30(43)26-17-27(32(34,35)36)19-28(18-26)33(37,38)39;;/h7-8,15,17-19,29H,9-14,16,20-22H2,1-4H3;2*1H/t29-,31?;;/m1../s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 712.60 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[4-[3-(methoxymethyl)-3-methylmorpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87947266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).