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

C30H37F6N3O3 — CID 87947253

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 87947253) has the molecular formula C30H37F6N3O3 and a molecular weight of 601.63 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone
• PubChem CID: 87947253
• Molecular Formula: C30H37F6N3O3
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.27
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(C[C@@H]2CN(CCOCCN3CCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C30H37F6N3O3/c1-21-3-4-23(15-22(21)2)16-27-20-38(10-14-42-13-9-37-7-11-41-12-8-37)5-6-39(27)28(40)24-17-25(29(31,32)33)19-26(18-24)30(34,35)36/h3-4,15,17-19,27H,5-14,16,20H2,1-2H3/t27-/m1/s1
• InChIKey: XTFDBAZHRQGTCC-HHHXNRCGSA-N
• XLogP: 5.06
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone (CID 87947253) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone is Cc1ccc(C[C@@H]2CN(CCOCCN3CCOCC3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C.

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

The InChIKey is XTFDBAZHRQGTCC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H37F6N3O3/c1-21-3-4-23(15-22(21)2)16-27-20-38(10-14-42-13-9-37-7-11-41-12-8-37)5-6-39(27)28(40)24-17-25(29(31,32)33)19-26(18-24)30(34,35)36/h3-4,15,17-19,27H,5-14,16,20H2,1-2H3/t27-/m1/s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 601.63 g/mol, XLogP of 5.06, 9 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-[2-(2-morpholin-4-ylethoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87947253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).