4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid

C19H18F4N2O5 — CID 68826758

About 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid

4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid (PubChem CID 68826758) has the molecular formula C19H18F4N2O5 and a molecular weight of 430.35 g/mol. Its IUPAC name is 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid
• PubChem CID: 68826758
• Molecular Formula: C19H18F4N2O5
• Molecular Weight: 430.35 g/mol
• Exact Mass: 430.12
• IUPAC Name: 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid
• SMILES: C[C@@H](NC(=O)C(F)(F)c1ccc(C(=O)O)cc1)c1ccc(OCC(F)(F)CO)cn1
• InChI: InChI=1S/C19H18F4N2O5/c1-11(15-7-6-14(8-24-15)30-10-18(20,21)9-26)25-17(29)19(22,23)13-4-2-12(3-5-13)16(27)28/h2-8,11,26H,9-10H2,1H3,(H,25,29)(H,27,28)/t11-/m1/s1
• InChIKey: WLNIJWSKQLWGBA-LLVKDONJSA-N
• XLogP: 2.76
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.35
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid (CID 68826758) is 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid is C[C@@H](NC(=O)C(F)(F)c1ccc(C(=O)O)cc1)c1ccc(OCC(F)(F)CO)cn1.

What is the InChIKey of 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid?

The InChIKey is WLNIJWSKQLWGBA-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18F4N2O5/c1-11(15-7-6-14(8-24-15)30-10-18(20,21)9-26)25-17(29)19(22,23)13-4-2-12(3-5-13)16(27)28/h2-8,11,26H,9-10H2,1H3,(H,25,29)(H,27,28)/t11-/m1/s1.

What are the key properties of 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid?

4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid has a molecular weight of 430.35 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1R)-1-[5-(2,2-difluoro-3-hydroxypropoxy)-2-pyridinyl]ethyl]amino]-1,1-difluoro-2-oxoethyl]benzoic acid is sourced from PubChem (CID 68826758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).