1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H33F3N4O4 — CID 118626299

About 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 118626299) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 118626299
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: CCC(=O)N1CCC(c2ccc(OCC3=C(c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)CCC3)c(C)c2)CC1
• InChI: InChI=1S/C31H33F3N4O4/c1-3-28(39)37-14-12-20(13-15-37)21-10-11-26(19(2)16-21)42-18-22-6-4-7-23(22)25-8-5-9-27(36-25)38-29(31(32,33)34)24(17-35-38)30(40)41/h5,8-11,16-17,20H,3-4,6-7,12-15,18H2,1-2H3,(H,40,41)
• InChIKey: JYSSSQNSXAANKQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 118626299) is 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCC(=O)N1CCC(c2ccc(OCC3=C(c4cccc(-n5ncc(C(=O)O)c5C(F)(F)F)n4)CCC3)c(C)c2)CC1.

What is the InChIKey of 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is JYSSSQNSXAANKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-3-28(39)37-14-12-20(13-15-37)21-10-11-26(19(2)16-21)42-18-22-6-4-7-23(22)25-8-5-9-27(36-25)38-29(31(32,33)34)24(17-35-38)30(40)41/h5,8-11,16-17,20H,3-4,6-7,12-15,18H2,1-2H3,(H,40,41).

What are the key properties of 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 582.62 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 118626299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).