3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

C27H29F3N4O3 — CID 123289838

About 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 123289838) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
• PubChem CID: 123289838
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
• SMILES: CC1CCN(c2ccc(-c3noc(-c4ccc(NC5CCC(C(=O)O)C5)cc4)n3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H29F3N4O3/c1-16-10-12-34(13-11-16)23-9-5-18(15-22(23)27(28,29)30)24-32-25(37-33-24)17-2-6-20(7-3-17)31-21-8-4-19(14-21)26(35)36/h2-3,5-7,9,15-16,19,21,31H,4,8,10-14H2,1H3,(H,35,36)
• InChIKey: YSBVSAVLJYIWBU-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 91.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?

The IUPAC name of 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 123289838) is 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?

The canonical SMILES for 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is CC1CCN(c2ccc(-c3noc(-c4ccc(NC5CCC(C(=O)O)C5)cc4)n3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?

The InChIKey is YSBVSAVLJYIWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16-10-12-34(13-11-16)23-9-5-18(15-22(23)27(28,29)30)24-32-25(37-33-24)17-2-6-20(7-3-17)31-21-8-4-19(14-21)26(35)36/h2-3,5-7,9,15-16,19,21,31H,4,8,10-14H2,1H3,(H,35,36).

What are the key properties of 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?

3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 514.55 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-(4-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123289838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).