4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide

C34H40F2N2O4 — CID 158061726

About 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide

4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide (PubChem CID 158061726) has the molecular formula C34H40F2N2O4 and a molecular weight of 578.70 g/mol. Its IUPAC name is 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide.

Molecular Properties

• Compound Name: 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide
• PubChem CID: 158061726
• Molecular Formula: C34H40F2N2O4
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.30
• IUPAC Name: 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide
• SMILES: Cc1ccc2c(c1OC(C)C)CC(C1CCN(Cc3ccc(F)cc3)CC1)OC2CNC=O.O=Cc1ccc(F)cc1
• InChI: InChI=1S/C27H35FN2O3.C7H5FO/c1-18(2)32-27-19(3)4-9-23-24(27)14-25(33-26(23)15-29-17-31)21-10-12-30(13-11-21)16-20-5-7-22(28)8-6-20;8-7-3-1-6(5-9)2-4-7/h4-9,17-18,21,25-26H,10-16H2,1-3H3,(H,29,31);1-5H
• InChIKey: FKSQUMNHMKZKSE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide?

The IUPAC name of 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide (CID 158061726) is 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide.

What is the SMILES notation for 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide?

The canonical SMILES for 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide is Cc1ccc2c(c1OC(C)C)CC(C1CCN(Cc3ccc(F)cc3)CC1)OC2CNC=O.O=Cc1ccc(F)cc1.

What is the InChIKey of 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide?

The InChIKey is FKSQUMNHMKZKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3.C7H5FO/c1-18(2)32-27-19(3)4-9-23-24(27)14-25(33-26(23)15-29-17-31)21-10-12-30(13-11-21)16-20-5-7-22(28)8-6-20;8-7-3-1-6(5-9)2-4-7/h4-9,17-18,21,25-26H,10-16H2,1-3H3,(H,29,31);1-5H.

What are the key properties of 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide?

4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide has a molecular weight of 578.70 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluorobenzaldehyde;N-[[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-5-propan-2-yloxy-3,4-dihydro-1H-isochromen-1-yl]methyl]formamide is sourced from PubChem (CID 158061726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).