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

C32H38FN3O2 — CID 11734011

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

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(4-fluorophenyl)-N-propylbenzamide (PubChem CID 11734011) has the molecular formula C32H38FN3O2 and a molecular weight of 515.67 g/mol. Its IUPAC name is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(4-fluorophenyl)-N-propylbenzamide.

Molecular Properties

• Compound Name: 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(4-fluorophenyl)-N-propylbenzamide
• PubChem CID: 11734011
• Molecular Formula: C32H38FN3O2
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.29
• IUPAC Name: 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(4-fluorophenyl)-N-propylbenzamide
• SMILES: C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccc(F)cc3)c2)C[C@H]1C
• InChI: InChI=1S/C32H38FN3O2/c1-5-17-34-21-24(4)36(22-23(34)3)31(26-10-8-12-30(37)20-26)25-9-7-11-27(19-25)32(38)35(18-6-2)29-15-13-28(33)14-16-29/h5,7-16,19-20,23-24,31,37H,1,6,17-18,21-22H2,2-4H3/t23-,24+,31-/m1/s1
• InChIKey: BJPIPSKGIBDMDN-ULPIOCOXSA-N
• XLogP: 6.26
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	6.26
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-(4-fluorophenyl)-N-propylbenzamide?

The IUPAC name of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(4-fluorophenyl)-N-propylbenzamide (CID 11734011) is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(4-fluorophenyl)-N-propylbenzamide.

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

The canonical SMILES for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(4-fluorophenyl)-N-propylbenzamide is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccc(F)cc3)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-(4-fluorophenyl)-N-propylbenzamide?

The InChIKey is BJPIPSKGIBDMDN-ULPIOCOXSA-N. The full InChI is InChI=1S/C32H38FN3O2/c1-5-17-34-21-24(4)36(22-23(34)3)31(26-10-8-12-30(37)20-26)25-9-7-11-27(19-25)32(38)35(18-6-2)29-15-13-28(33)14-16-29/h5,7-16,19-20,23-24,31,37H,1,6,17-18,21-22H2,2-4H3/t23-,24+,31-/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-(4-fluorophenyl)-N-propylbenzamide?

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(4-fluorophenyl)-N-propylbenzamide has a molecular weight of 515.67 g/mol, XLogP of 6.26, 9 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-(4-fluorophenyl)-N-propylbenzamide is sourced from PubChem (CID 11734011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).