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

C32H39Cl2F6N3O3 — CID 22342836

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

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 22342836) has the molecular formula C32H39Cl2F6N3O3 and a molecular weight of 698.58 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride
• PubChem CID: 22342836
• Molecular Formula: C32H39Cl2F6N3O3
• Molecular Weight: 698.58 g/mol
• Exact Mass: 697.23
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride
• SMILES: COCC1CN(CC#CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(C)c(C)c3)C2)CCO1.Cl.Cl
• InChI: InChI=1S/C32H37F6N3O3.2ClH/c1-22-6-7-24(14-23(22)2)15-28-19-39(8-4-5-9-40-12-13-44-29(20-40)21-43-3)10-11-41(28)30(42)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38;;/h6-7,14,16-18,28-29H,8-13,15,19-21H2,1-3H3;2*1H
• InChIKey: BVQJFNHQIYUDEV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.58
LogP ≤ 5	5.90
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]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride (CID 22342836) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride is COCC1CN(CC#CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(C)c(C)c3)C2)CCO1.Cl.Cl.

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

The InChIKey is BVQJFNHQIYUDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6N3O3.2ClH/c1-22-6-7-24(14-23(22)2)15-28-19-39(8-4-5-9-40-12-13-44-29(20-40)21-43-3)10-11-41(28)30(42)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38;;/h6-7,14,16-18,28-29H,8-13,15,19-21H2,1-3H3;2*1H.

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

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 698.58 g/mol, XLogP of 5.90, 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]-[2-[(3,4-dimethylphenyl)methyl]-4-[4-[2-(methoxymethyl)morpholin-4-yl]but-2-ynyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 22342836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).