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

C27H27F3N4O3 — CID 166158585

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

4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid (PubChem CID 166158585) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid
• PubChem CID: 166158585
• Molecular Formula: C27H27F3N4O3
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](n2cc(C(F)(F)F)cn2)C[C@H]1c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H27F3N4O3/c1-16-11-24(37-2)22(21-7-9-31-25(16)21)15-33-10-8-20(34-14-19(13-32-34)27(28,29)30)12-23(33)17-3-5-18(6-4-17)26(35)36/h3-7,9,11,13-14,20,23,31H,8,10,12,15H2,1-2H3,(H,35,36)/t20-,23+/m1/s1
• InChIKey: GRZQGSMXGSEZGC-OFNKIYASSA-N
• XLogP: 5.98
• TPSA: 83.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid (CID 166158585) is 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid.

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

The canonical SMILES for 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](n2cc(C(F)(F)F)cn2)C[C@H]1c1ccc(C(=O)O)cc1.

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

The InChIKey is GRZQGSMXGSEZGC-OFNKIYASSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-16-11-24(37-2)22(21-7-9-31-25(16)21)15-33-10-8-20(34-14-19(13-32-34)27(28,29)30)12-23(33)17-3-5-18(6-4-17)26(35)36/h3-7,9,11,13-14,20,23,31H,8,10,12,15H2,1-2H3,(H,35,36)/t20-,23+/m1/s1.

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

4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid has a molecular weight of 512.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).