4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

C26H30F2N2O4 — CID 171414345

About 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 171414345) has the molecular formula C26H30F2N2O4 and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• PubChem CID: 171414345
• Molecular Formula: C26H30F2N2O4
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.22
• IUPAC Name: 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• SMILES: CCO[C@@H]1C[C@H](c2ccc(C(=O)O)cc2)N(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](C(F)F)C1
• InChI: InChI=1S/C26H30F2N2O4/c1-4-34-18-12-21(16-5-7-17(8-6-16)26(31)32)30(22(13-18)25(27)28)14-20-19-9-10-29-24(19)15(2)11-23(20)33-3/h5-11,18,21-22,25,29H,4,12-14H2,1-3H3,(H,31,32)/t18-,21-,22+/m1/s1
• InChIKey: SIKGUCNEHIGVOZ-QIJUGHKUSA-N
• XLogP: 5.56
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The IUPAC name of 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 171414345) is 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

What is the SMILES notation for 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The canonical SMILES for 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is CCO[C@@H]1C[C@H](c2ccc(C(=O)O)cc2)N(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](C(F)F)C1.

What is the InChIKey of 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

The InChIKey is SIKGUCNEHIGVOZ-QIJUGHKUSA-N. The full InChI is InChI=1S/C26H30F2N2O4/c1-4-34-18-12-21(16-5-7-17(8-6-16)26(31)32)30(22(13-18)25(27)28)14-20-19-9-10-29-24(19)15(2)11-23(20)33-3/h5-11,18,21-22,25,29H,4,12-14H2,1-3H3,(H,31,32)/t18-,21-,22+/m1/s1.

What are the key properties of 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?

4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 472.53 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 171414345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).