3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde

C31H35ClFN3O3 — CID 177189869

About 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde

3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde (PubChem CID 177189869) has the molecular formula C31H35ClFN3O3 and a molecular weight of 552.09 g/mol. Its IUPAC name is 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde.

Molecular Properties

• Compound Name: 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde
• PubChem CID: 177189869
• Molecular Formula: C31H35ClFN3O3
• Molecular Weight: 552.09 g/mol
• Exact Mass: 551.24
• IUPAC Name: 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde
• SMILES: Cc1ccc(C=O)cc1N(CCN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)[C@H]1CCOC1
• InChI: InChI=1S/C31H35ClFN3O3/c1-22-5-6-23(19-37)17-30(22)36(27-11-16-38-21-27)15-14-35-12-9-24(10-13-35)29-3-2-4-31(34-29)39-20-25-7-8-26(32)18-28(25)33/h2-8,17-19,24,27H,9-16,20-21H2,1H3/t27-/m0/s1
• InChIKey: CISWMVOYIWTPTJ-MHZLTWQESA-N
• XLogP: 6.05
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.09
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde?

The IUPAC name of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde (CID 177189869) is 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde.

What is the SMILES notation for 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde?

The canonical SMILES for 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde is Cc1ccc(C=O)cc1N(CCN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)[C@H]1CCOC1.

What is the InChIKey of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde?

The InChIKey is CISWMVOYIWTPTJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35ClFN3O3/c1-22-5-6-23(19-37)17-30(22)36(27-11-16-38-21-27)15-14-35-12-9-24(10-13-35)29-3-2-4-31(34-29)39-20-25-7-8-26(32)18-28(25)33/h2-8,17-19,24,27H,9-16,20-21H2,1H3/t27-/m0/s1.

What are the key properties of 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde?

3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde has a molecular weight of 552.09 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]ethyl-[(3S)-oxolan-3-yl]amino]-4-methylbenzaldehyde is sourced from PubChem (CID 177189869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).