2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

C29H34F2N2O4 — CID 142803223

About 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 142803223) has the molecular formula C29H34F2N2O4 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142803223
• Molecular Formula: C29H34F2N2O4
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)c1ccc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(OC(C)(F)F)cc2)nc1
• InChI: InChI=1S/C29H34F2N2O4/c1-20(2)23-10-15-26(32-18-23)33(19-22-8-13-25(14-9-22)37-29(5,30)31)17-16-21-6-11-24(12-7-21)36-28(3,4)27(34)35/h6-15,18,20H,16-17,19H2,1-5H3,(H,34,35)
• InChIKey: DBWDWWKICVUWLF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 142803223) is 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is CC(C)c1ccc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(OC(C)(F)F)cc2)nc1.

What is the InChIKey of 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is DBWDWWKICVUWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O4/c1-20(2)23-10-15-26(32-18-23)33(19-22-8-13-25(14-9-22)37-29(5,30)31)17-16-21-6-11-24(12-7-21)36-28(3,4)27(34)35/h6-15,18,20H,16-17,19H2,1-5H3,(H,34,35).

What are the key properties of 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid?

2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 512.60 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142803223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).