4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C30H32F4N4O5 — CID 58428960

About 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 58428960) has the molecular formula C30H32F4N4O5 and a molecular weight of 604.60 g/mol. Its IUPAC name is 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
• PubChem CID: 58428960
• Molecular Formula: C30H32F4N4O5
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.23
• IUPAC Name: 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(COc5cc(C(=O)O)ccc5F)CC4)nc3)o2)C1
• InChI: InChI=1S/C30H32F4N4O5/c1-18-3-2-10-38(16-18)29-36-27(30(32,33)34)26(43-29)23(39)13-20-4-7-25(35-15-20)37-11-8-19(9-12-37)17-42-24-14-21(28(40)41)5-6-22(24)31/h4-7,14-15,18-19H,2-3,8-13,16-17H2,1H3,(H,40,41)
• InChIKey: GHSXXJQSSKMOLZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?

The IUPAC name of 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 58428960) is 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?

The canonical SMILES for 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(COc5cc(C(=O)O)ccc5F)CC4)nc3)o2)C1.

What is the InChIKey of 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?

The InChIKey is GHSXXJQSSKMOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O5/c1-18-3-2-10-38(16-18)29-36-27(30(32,33)34)26(43-29)23(39)13-20-4-7-25(35-15-20)37-11-8-19(9-12-37)17-42-24-14-21(28(40)41)5-6-22(24)31/h4-7,14-15,18-19H,2-3,8-13,16-17H2,1H3,(H,40,41).

What are the key properties of 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?

4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 604.60 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 58428960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).