3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide

C31H34F3N3O2 — CID 11763239

About 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 11763239) has the molecular formula C31H34F3N3O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 11763239
• Molecular Formula: C31H34F3N3O2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
• SMILES: C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3C(F)(F)F)c2)C[C@H]1C
• InChI: InChI=1S/C31H34F3N3O2/c1-5-16-36-19-22(3)37(20-21(36)2)29(24-11-9-13-26(38)18-24)23-10-8-12-25(17-23)30(39)35(4)28-15-7-6-14-27(28)31(32,33)34/h5-15,17-18,21-22,29,38H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
• InChIKey: QIZZGWXUNBAICW-UETOGOEVSA-N
• XLogP: 6.36
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	6.36
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-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide (CID 11763239) is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3C(F)(F)F)c2)C[C@H]1C.

What is the InChIKey of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide?

The InChIKey is QIZZGWXUNBAICW-UETOGOEVSA-N. The full InChI is InChI=1S/C31H34F3N3O2/c1-5-16-36-19-22(3)37(20-21(36)2)29(24-11-9-13-26(38)18-24)23-10-8-12-25(17-23)30(39)35(4)28-15-7-6-14-27(28)31(32,33)34/h5-15,17-18,21-22,29,38H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1.

What are the key properties of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide?

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 537.63 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11763239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).