3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol

C30H38F3NO — CID 89105449

About 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol

3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol (PubChem CID 89105449) has the molecular formula C30H38F3NO and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol
• PubChem CID: 89105449
• Molecular Formula: C30H38F3NO
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.29
• IUPAC Name: 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol
• SMILES: C=CCc1ccc(C2C[C@H](CC(=C)O)CCN2[C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H38F3NO/c1-5-6-23-8-10-26(11-9-23)29-20-24(19-22(4)35)17-18-34(29)28(16-7-21(2)3)25-12-14-27(15-13-25)30(31,32)33/h5,8-15,21,24,28-29,35H,1,4,6-7,16-20H2,2-3H3/t24-,28+,29?/m0/s1
• InChIKey: XWPBNNBOAJDBKX-KUGOCJFLSA-N
• XLogP: 8.83
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol?

The IUPAC name of 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol (CID 89105449) is 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol.

What is the SMILES notation for 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol?

The canonical SMILES for 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol is C=CCc1ccc(C2C[C@H](CC(=C)O)CCN2[C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol?

The InChIKey is XWPBNNBOAJDBKX-KUGOCJFLSA-N. The full InChI is InChI=1S/C30H38F3NO/c1-5-6-23-8-10-26(11-9-23)29-20-24(19-22(4)35)17-18-34(29)28(16-7-21(2)3)25-12-14-27(15-13-25)30(31,32)33/h5,8-15,21,24,28-29,35H,1,4,6-7,16-20H2,2-3H3/t24-,28+,29?/m0/s1.

What are the key properties of 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol?

3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol has a molecular weight of 485.63 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-prop-2-enylphenyl)piperidin-4-yl]prop-1-en-2-ol is sourced from PubChem (CID 89105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).