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

C30H36F3N3O4 — CID 118110029

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

1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118110029) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118110029
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: 1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)ccc1C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C30H36F3N3O4/c1-20-16-22(5-7-24(20)27(37)36-13-2-4-25(36)28(38)39)23-6-8-26(34-17-23)40-18-21-9-14-35(15-10-21)19-29(11-3-12-29)30(31,32)33/h5-8,16-17,21,25H,2-4,9-15,18-19H2,1H3,(H,38,39)
• InChIKey: IIRRKSROEBOZDB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 118110029) is 1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid is Cc1cc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)ccc1C(=O)N1CCCC1C(=O)O.

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

The InChIKey is IIRRKSROEBOZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-20-16-22(5-7-24(20)27(37)36-13-2-4-25(36)28(38)39)23-6-8-26(34-17-23)40-18-21-9-14-35(15-10-21)19-29(11-3-12-29)30(31,32)33/h5-8,16-17,21,25H,2-4,9-15,18-19H2,1H3,(H,38,39).

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

1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 559.63 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118110029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).