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

C29H28F3NO — CID 170707109

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

1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (PubChem CID 170707109) has the molecular formula C29H28F3NO and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• PubChem CID: 170707109
• Molecular Formula: C29H28F3NO
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.21
• IUPAC Name: 1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
• SMILES: O=CC1CCN(c2ccc([C@@H]3c4ccc(C(F)(F)F)cc4CC[C@@H]3c3ccccc3)cc2)CC1
• InChI: InChI=1S/C29H28F3NO/c30-29(31,32)24-9-13-27-23(18-24)8-12-26(21-4-2-1-3-5-21)28(27)22-6-10-25(11-7-22)33-16-14-20(19-34)15-17-33/h1-7,9-11,13,18-20,26,28H,8,12,14-17H2/t26-,28+/m1/s1
• InChIKey: PZPXJGFDLWVVTE-IAPPQJPRSA-N
• XLogP: 6.98
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde (CID 170707109) is 1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde.

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

The canonical SMILES for 1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc([C@@H]3c4ccc(C(F)(F)F)cc4CC[C@@H]3c3ccccc3)cc2)CC1.

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

The InChIKey is PZPXJGFDLWVVTE-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H28F3NO/c30-29(31,32)24-9-13-27-23(18-24)8-12-26(21-4-2-1-3-5-21)28(27)22-6-10-25(11-7-22)33-16-14-20(19-34)15-17-33/h1-7,9-11,13,18-20,26,28H,8,12,14-17H2/t26-,28+/m1/s1.

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

1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde has a molecular weight of 463.54 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1R,2S)-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170707109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).