4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid

C24H26F2N2O3S — CID 171842396

About 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid

4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid (PubChem CID 171842396) has the molecular formula C24H26F2N2O3S and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid
• PubChem CID: 171842396
• Molecular Formula: C24H26F2N2O3S
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.16
• IUPAC Name: 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1S[C@@H]1CCN(CC(F)F)C[C@@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H26F2N2O3S/c1-14-11-19(31-2)23(17-7-9-27-22(14)17)32-20-8-10-28(13-21(25)26)12-18(20)15-3-5-16(6-4-15)24(29)30/h3-7,9,11,18,20-21,27H,8,10,12-13H2,1-2H3,(H,29,30)/t18-,20-/m1/s1
• InChIKey: HYCWLWUKUNWVSA-UYAOXDASSA-N
• XLogP: 5.40
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid?

The IUPAC name of 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid (CID 171842396) is 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid.

What is the SMILES notation for 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid?

The canonical SMILES for 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1S[C@@H]1CCN(CC(F)F)C[C@@H]1c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid?

The InChIKey is HYCWLWUKUNWVSA-UYAOXDASSA-N. The full InChI is InChI=1S/C24H26F2N2O3S/c1-14-11-19(31-2)23(17-7-9-27-22(14)17)32-20-8-10-28(13-21(25)26)12-18(20)15-3-5-16(6-4-15)24(29)30/h3-7,9,11,18,20-21,27H,8,10,12-13H2,1-2H3,(H,29,30)/t18-,20-/m1/s1.

What are the key properties of 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid?

4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid has a molecular weight of 460.55 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 171842396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).