propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate

C33H40FN3O2S — CID 145400475

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 145400475) has the molecular formula C33H40FN3O2S and a molecular weight of 561.77 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate
• PubChem CID: 145400475
• Molecular Formula: C33H40FN3O2S
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.28
• IUPAC Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate
• SMILES: Cc1nc(C)c(-c2ccc3c(c2)CN(Sc2ccc(F)cc2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
• InChI: InChI=1S/C33H40FN3O2S/c1-21(2)39-30(38)18-29-22(3)35-23(4)31(32(29)36-15-13-33(5,6)14-16-36)24-7-8-25-19-37(20-26(25)17-24)40-28-11-9-27(34)10-12-28/h7-12,17,21H,13-16,18-20H2,1-6H3
• InChIKey: SJBFEPSOXWPWPY-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate?

The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate (CID 145400475) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate.

What is the SMILES notation for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate?

The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(-c2ccc3c(c2)CN(Sc2ccc(F)cc2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate?

The InChIKey is SJBFEPSOXWPWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O2S/c1-21(2)39-30(38)18-29-22(3)35-23(4)31(32(29)36-15-13-33(5,6)14-16-36)24-7-8-25-19-37(20-26(25)17-24)40-28-11-9-27(34)10-12-28/h7-12,17,21H,13-16,18-20H2,1-6H3.

What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate?

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 561.77 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(4-fluorophenyl)sulfanyl-1,3-dihydroisoindol-5-yl]-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 145400475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).