6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid

C29H28Cl2FN3O4 — CID 153361460

About 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid

6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid (PubChem CID 153361460) has the molecular formula C29H28Cl2FN3O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 153361460
• Molecular Formula: C29H28Cl2FN3O4
• Molecular Weight: 572.46 g/mol
• Exact Mass: 571.14
• IUPAC Name: 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
• InChI: InChI=1S/C29H28Cl2FN3O4/c1-34-14-20(28(36)37)19-8-7-18(13-24(19)34)35-11-9-29(32,10-12-35)16-38-15-21-26(33-39-27(21)17-5-6-17)25-22(30)3-2-4-23(25)31/h2-4,7-8,13-14,17H,5-6,9-12,15-16H2,1H3,(H,36,37)
• InChIKey: PXHKLSXEKGZKMK-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?

The IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid (CID 153361460) is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid.

What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21.

What is the InChIKey of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?

The InChIKey is PXHKLSXEKGZKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O4/c1-34-14-20(28(36)37)19-8-7-18(13-24(19)34)35-11-9-29(32,10-12-35)16-38-15-21-26(33-39-27(21)17-5-6-17)25-22(30)3-2-4-23(25)31/h2-4,7-8,13-14,17H,5-6,9-12,15-16H2,1H3,(H,36,37).

What are the key properties of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid?

6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 572.46 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 153361460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).