(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane

C30H36F8N2O4S — CID 161387227

About (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane (PubChem CID 161387227) has the molecular formula C30H36F8N2O4S and a molecular weight of 672.68 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane
• PubChem CID: 161387227
• Molecular Formula: C30H36F8N2O4S
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.23
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane
• SMILES: COc1ccc(C(NCC(F)(F)C(F)(F)F)C(F)(F)F)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.S
• InChI: InChI=1S/C30H34F8N2O4.H2S/c1-43-21-7-8-23(27(29(33,34)35)39-17-28(31,32)30(36,37)38)25(14-21)40-11-9-18(10-12-40)16-44-22-4-2-3-20(13-22)24(15-26(41)42)19-5-6-19;/h2-4,7-8,13-14,18-19,24,27,39H,5-6,9-12,15-17H2,1H3,(H,41,42);1H2/t24-,27?;/m0./s1
• InChIKey: VSMWBWJJYASDDY-IPYZQGFGSA-N
• XLogP: 7.46
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane (CID 161387227) is (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane is COc1ccc(C(NCC(F)(F)C(F)(F)F)C(F)(F)F)c(N2CCC(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)CC2)c1.S.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane?

The InChIKey is VSMWBWJJYASDDY-IPYZQGFGSA-N. The full InChI is InChI=1S/C30H34F8N2O4.H2S/c1-43-21-7-8-23(27(29(33,34)35)39-17-28(31,32)30(36,37)38)25(14-21)40-11-9-18(10-12-40)16-44-22-4-2-3-20(13-22)24(15-26(41)42)19-5-6-19;/h2-4,7-8,13-14,18-19,24,27,39H,5-6,9-12,15-17H2,1H3,(H,41,42);1H2/t24-,27?;/m0./s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane?

(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane has a molecular weight of 672.68 g/mol, XLogP of 7.46, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2,2,2-trifluoro-1-(2,2,3,3,3-pentafluoropropylamino)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane is sourced from PubChem (CID 161387227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).