1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde

C28H28FNO2 — CID 134580125

About 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde

1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 134580125) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• PubChem CID: 134580125
• Molecular Formula: C28H28FNO2
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.21
• IUPAC Name: 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• SMILES: O=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2F)CC1
• InChI: InChI=1S/C28H28FNO2/c29-26-17-22(7-11-27(26)30-14-12-19(18-31)13-15-30)28-24(20-4-2-1-3-5-20)9-6-21-16-23(32)8-10-25(21)28/h1-5,7-8,10-11,16-19,24,28,32H,6,9,12-15H2/t24-,28+/m1/s1
• InChIKey: YIHBARKFVVILQK-YWEHKCAJSA-N
• XLogP: 5.81
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The IUPAC name of 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (CID 134580125) is 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

What is the SMILES notation for 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The canonical SMILES for 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2F)CC1.

What is the InChIKey of 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

The InChIKey is YIHBARKFVVILQK-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H28FNO2/c29-26-17-22(7-11-27(26)30-14-12-19(18-31)13-15-30)28-24(20-4-2-1-3-5-20)9-6-21-16-23(32)8-10-25(21)28/h1-5,7-8,10-11,16-19,24,28,32H,6,9,12-15H2/t24-,28+/m1/s1.

What are the key properties of 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde?

1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 429.54 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 134580125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).