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

C29H33F6N3O2 — CID 87947123

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone (PubChem CID 87947123) has the molecular formula C29H33F6N3O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 87947123
• Molecular Formula: C29H33F6N3O2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.25
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(C[C@@H]2CN(C/C=C/[C@@H]3CNCCO3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C29H33F6N3O2/c1-19-5-6-21(12-20(19)2)13-25-18-37(8-3-4-26-17-36-7-11-40-26)9-10-38(25)27(39)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h3-6,12,14-16,25-26,36H,7-11,13,17-18H2,1-2H3/b4-3+/t25-,26-/m1/s1
• InChIKey: VXLBSLIOPSUTFL-JCXQVCDYSA-N
• XLogP: 5.25
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone (CID 87947123) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone is Cc1ccc(C[C@@H]2CN(C/C=C/[C@@H]3CNCCO3)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-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is VXLBSLIOPSUTFL-JCXQVCDYSA-N. The full InChI is InChI=1S/C29H33F6N3O2/c1-19-5-6-21(12-20(19)2)13-25-18-37(8-3-4-26-17-36-7-11-40-26)9-10-38(25)27(39)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h3-6,12,14-16,25-26,36H,7-11,13,17-18H2,1-2H3/b4-3+/t25-,26-/m1/s1.

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

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3,4-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 569.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 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-dimethylphenyl)methyl]-4-[(E)-3-[(2R)-morpholin-2-yl]prop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87947123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).