propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C37H47F3N2O4 — CID 126572181

About propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126572181) has the molecular formula C37H47F3N2O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126572181
• Molecular Formula: C37H47F3N2O4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.35
• IUPAC Name: propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(C(F)F)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C37H47F3N2O4/c1-23(2)45-35(43)33(46-36(4,5)6)29-24(3)41-31(34(39)40)30(32(29)42-20-18-37(7,8)19-21-42)26-11-15-28(16-12-26)44-22-17-25-9-13-27(38)14-10-25/h9-16,23,33-34H,17-22H2,1-8H3/t33-/m0/s1
• InChIKey: NOIIHTFDYQOGTL-XIFFEERXSA-N
• XLogP: 9.19
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126572181) is propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C(F)F)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is NOIIHTFDYQOGTL-XIFFEERXSA-N. The full InChI is InChI=1S/C37H47F3N2O4/c1-23(2)45-35(43)33(46-36(4,5)6)29-24(3)41-31(34(39)40)30(32(29)42-20-18-37(7,8)19-21-42)26-11-15-28(16-12-26)44-22-17-25-9-13-27(38)14-10-25/h9-16,23,33-34H,17-22H2,1-8H3/t33-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 640.79 g/mol, XLogP of 9.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126572181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).