4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid

C25H24F3NO4S — CID 155274255

About 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid

4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid (PubChem CID 155274255) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid
• PubChem CID: 155274255
• Molecular Formula: C25H24F3NO4S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.14
• IUPAC Name: 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid
• SMILES: C[C@@H](NC(O)c1c(Cc2cccc(C(F)(F)F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H24F3NO4S/c1-14(16-5-7-17(8-6-16)24(31)32)29-23(30)22-19-9-10-33-13-21(19)34-20(22)12-15-3-2-4-18(11-15)25(26,27)28/h2-8,11,14,23,29-30H,9-10,12-13H2,1H3,(H,31,32)/t14-,23?/m1/s1
• InChIKey: NKODUMLOOZBVPM-PDNQZYNLSA-N
• XLogP: 5.47
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid (CID 155274255) is 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid is C[C@@H](NC(O)c1c(Cc2cccc(C(F)(F)F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid?

The InChIKey is NKODUMLOOZBVPM-PDNQZYNLSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-14(16-5-7-17(8-6-16)24(31)32)29-23(30)22-19-9-10-33-13-21(19)34-20(22)12-15-3-2-4-18(11-15)25(26,27)28/h2-8,11,14,23,29-30H,9-10,12-13H2,1H3,(H,31,32)/t14-,23?/m1/s1.

What are the key properties of 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid?

4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid has a molecular weight of 491.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[hydroxy-[2-[[3-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl]methyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155274255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).