3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

C31H35F4N3O5 — CID 162569571

About 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid

3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (PubChem CID 162569571) has the molecular formula C31H35F4N3O5 and a molecular weight of 605.63 g/mol. Its IUPAC name is 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
• PubChem CID: 162569571
• Molecular Formula: C31H35F4N3O5
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.25
• IUPAC Name: 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(C(=O)N(CC(F)(F)C(F)F)C2=CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
• InChI: InChI=1S/C31H35F4N3O5/c1-42-23-6-7-24(29(41)38(22-4-5-22)18-31(34,35)30(32)33)26(15-23)37-12-9-19(10-13-37)17-43-27-14-21(8-11-36-27)25(16-28(39)40)20-2-3-20/h4,6-8,11,14-15,19-20,25,30H,2-3,5,9-10,12-13,16-18H2,1H3,(H,39,40)
• InChIKey: YELHEZZTPBGBKG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?

The IUPAC name of 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (CID 162569571) is 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is COc1ccc(C(=O)N(CC(F)(F)C(F)F)C2=CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.

What is the InChIKey of 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?

The InChIKey is YELHEZZTPBGBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N3O5/c1-42-23-6-7-24(29(41)38(22-4-5-22)18-31(34,35)30(32)33)26(15-23)37-12-9-19(10-13-37)17-43-27-14-21(8-11-36-27)25(16-28(39)40)20-2-3-20/h4,6-8,11,14-15,19-20,25,30H,2-3,5,9-10,12-13,16-18H2,1H3,(H,39,40).

What are the key properties of 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?

3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid has a molecular weight of 605.63 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 162569571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).