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

C27H31F2N3O3 — CID 166158538

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

4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 166158538) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• PubChem CID: 166158538
• Molecular Formula: C27H31F2N3O3
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.23
• IUPAC Name: 4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](N2CC(C(F)F)C2)C[C@@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H31F2N3O3/c1-16-11-24(35-2)22(21-7-9-30-25(16)21)15-31-10-8-20(32-13-19(14-32)26(28)29)12-23(31)17-3-5-18(6-4-17)27(33)34/h3-7,9,11,19-20,23,26,30H,8,10,12-15H2,1-2H3,(H,33,34)/t20-,23+/m0/s1
• InChIKey: WYIWPGGBZJEUAS-NZQKXSOJSA-N
• XLogP: 5.09
• TPSA: 68.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 166158538) is 4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

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

The canonical SMILES for 4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](N2CC(C(F)F)C2)C[C@@H]1c1ccc(C(=O)O)cc1.

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

The InChIKey is WYIWPGGBZJEUAS-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-16-11-24(35-2)22(21-7-9-30-25(16)21)15-31-10-8-20(32-13-19(14-32)26(28)29)12-23(31)17-3-5-18(6-4-17)27(33)34/h3-7,9,11,19-20,23,26,30H,8,10,12-15H2,1-2H3,(H,33,34)/t20-,23+/m0/s1.

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

4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 483.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).