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

C30H34FN3O2 — CID 10917921

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

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(2-fluorophenyl)-N-methylbenzamide (PubChem CID 10917921) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(2-fluorophenyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(2-fluorophenyl)-N-methylbenzamide
• PubChem CID: 10917921
• Molecular Formula: C30H34FN3O2
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.26
• IUPAC Name: 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(2-fluorophenyl)-N-methylbenzamide
• SMILES: C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)c2)C[C@H]1C
• InChI: InChI=1S/C30H34FN3O2/c1-5-16-33-19-22(3)34(20-21(33)2)29(24-11-9-13-26(35)18-24)23-10-8-12-25(17-23)30(36)32(4)28-15-7-6-14-27(28)31/h5-15,17-18,21-22,29,35H,1,16,19-20H2,2-4H3/t21-,22+,29-/m1/s1
• InChIKey: RGQQHCJAPCVVAR-UETOGOEVSA-N
• XLogP: 5.48
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	5.48
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-(2-fluorophenyl)-N-methylbenzamide?

The IUPAC name of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(2-fluorophenyl)-N-methylbenzamide (CID 10917921) is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(2-fluorophenyl)-N-methylbenzamide.

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

The canonical SMILES for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(2-fluorophenyl)-N-methylbenzamide is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)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-(2-fluorophenyl)-N-methylbenzamide?

The InChIKey is RGQQHCJAPCVVAR-UETOGOEVSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-5-16-33-19-22(3)34(20-21(33)2)29(24-11-9-13-26(35)18-24)23-10-8-12-25(17-23)30(36)32(4)28-15-7-6-14-27(28)31/h5-15,17-18,21-22,29,35H,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-(2-fluorophenyl)-N-methylbenzamide?

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(2-fluorophenyl)-N-methylbenzamide has a molecular weight of 487.62 g/mol, XLogP of 5.48, 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-(2-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 10917921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).