3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

C29H32F3N5O5 — CID 46208312

About 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid

3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (PubChem CID 46208312) has the molecular formula C29H32F3N5O5 and a molecular weight of 587.60 g/mol. Its IUPAC name is 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
• PubChem CID: 46208312
• Molecular Formula: C29H32F3N5O5
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(OCc5cccc(C(=O)O)c5)CC4)nc3)o2)C1
• InChI: InChI=1S/C29H32F3N5O5/c1-18-4-3-11-37(16-18)28-35-25(29(30,31)32)24(42-28)26(38)34-21-7-8-23(33-15-21)36-12-9-22(10-13-36)41-17-19-5-2-6-20(14-19)27(39)40/h2,5-8,14-15,18,22H,3-4,9-13,16-17H2,1H3,(H,34,38)(H,39,40)
• InChIKey: CLFWXHXOMQXTTG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?

The IUPAC name of 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (CID 46208312) is 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.

What is the SMILES notation for 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?

The canonical SMILES for 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(OCc5cccc(C(=O)O)c5)CC4)nc3)o2)C1.

What is the InChIKey of 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?

The InChIKey is CLFWXHXOMQXTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O5/c1-18-4-3-11-37(16-18)28-35-25(29(30,31)32)24(42-28)26(38)34-21-7-8-23(33-15-21)36-12-9-22(10-13-36)41-17-19-5-2-6-20(14-19)27(39)40/h2,5-8,14-15,18,22H,3-4,9-13,16-17H2,1H3,(H,34,38)(H,39,40).

What are the key properties of 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid?

3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid has a molecular weight of 587.60 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 46208312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).