1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde

C29H30ClFN2O — CID 174496635

About 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde

1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde (PubChem CID 174496635) has the molecular formula C29H30ClFN2O and a molecular weight of 477.02 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde
• PubChem CID: 174496635
• Molecular Formula: C29H30ClFN2O
• Molecular Weight: 477.02 g/mol
• Exact Mass: 476.20
• IUPAC Name: 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde
• SMILES: C[C@H](c1cc(Cl)cc2ccccc12)N1CC=C(C2(c3ccc(F)cc3)CCN(C)CC2)C1C=O
• InChI: InChI=1S/C29H30ClFN2O/c1-20(26-18-23(30)17-21-5-3-4-6-25(21)26)33-14-11-27(28(33)19-34)29(12-15-32(2)16-13-29)22-7-9-24(31)10-8-22/h3-11,17-20,28H,12-16H2,1-2H3/t20-,28?/m1/s1
• InChIKey: WBTMDGCECDBEBA-HFLPEKOISA-N
• XLogP: 6.17
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.02
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde?

The IUPAC name of 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde (CID 174496635) is 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde.

What is the SMILES notation for 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde?

The canonical SMILES for 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde is C[C@H](c1cc(Cl)cc2ccccc12)N1CC=C(C2(c3ccc(F)cc3)CCN(C)CC2)C1C=O.

What is the InChIKey of 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde?

The InChIKey is WBTMDGCECDBEBA-HFLPEKOISA-N. The full InChI is InChI=1S/C29H30ClFN2O/c1-20(26-18-23(30)17-21-5-3-4-6-25(21)26)33-14-11-27(28(33)19-34)29(12-15-32(2)16-13-29)22-7-9-24(31)10-8-22/h3-11,17-20,28H,12-16H2,1-2H3/t20-,28?/m1/s1.

What are the key properties of 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde?

1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde has a molecular weight of 477.02 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3-chloronaphthalen-1-yl)ethyl]-3-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2,5-dihydropyrrole-2-carbaldehyde is sourced from PubChem (CID 174496635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).