4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid

C30H36F3N3O5 — CID 118109892

About 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid

4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118109892) has the molecular formula C30H36F3N3O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118109892
• Molecular Formula: C30H36F3N3O5
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.26
• IUPAC Name: 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC1(C(=O)O)CC(O)CN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1
• InChI: InChI=1S/C30H36F3N3O5/c1-28(27(39)40)15-24(37)17-36(28)26(38)22-5-3-21(4-6-22)23-7-8-25(34-16-23)41-18-20-9-13-35(14-10-20)19-29(11-2-12-29)30(31,32)33/h3-8,16,20,24,37H,2,9-15,17-19H2,1H3,(H,39,40)
• InChIKey: DKTUXYXFTQLZQD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 118109892) is 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid is CC1(C(=O)O)CC(O)CN1C(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1.

What is the InChIKey of 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DKTUXYXFTQLZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O5/c1-28(27(39)40)15-24(37)17-36(28)26(38)22-5-3-21(4-6-22)23-7-8-25(34-16-23)41-18-20-9-13-35(14-10-20)19-29(11-2-12-29)30(31,32)33/h3-8,16,20,24,37H,2,9-15,17-19H2,1H3,(H,39,40).

What are the key properties of 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid?

4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 575.63 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118109892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).