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

C36H38F3N5O5 — CID 67429347

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

2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid (PubChem CID 67429347) has the molecular formula C36H38F3N5O5 and a molecular weight of 677.72 g/mol. Its IUPAC name is 2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid
• PubChem CID: 67429347
• Molecular Formula: C36H38F3N5O5
• Molecular Weight: 677.72 g/mol
• Exact Mass: 677.28
• IUPAC Name: 2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid
• SMILES: CCC(Oc1ccccc1C(=O)O)C1CCN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C36H38F3N5O5/c1-2-28(48-29-11-7-6-10-27(29)34(46)47)25-16-18-43(19-17-25)30-13-12-26(22-40-30)41-33(45)31-32(36(37,38)39)42-35(49-31)44-20-14-24(15-21-44)23-8-4-3-5-9-23/h3-13,22,24-25,28H,2,14-21H2,1H3,(H,41,45)(H,46,47)
• InChIKey: GSTZMBCSCPYKRJ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.72
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid (CID 67429347) is 2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid.

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

The canonical SMILES for 2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid is CCC(Oc1ccccc1C(=O)O)C1CCN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1.

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

The InChIKey is GSTZMBCSCPYKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O5/c1-2-28(48-29-11-7-6-10-27(29)34(46)47)25-16-18-43(19-17-25)30-13-12-26(22-40-30)41-33(45)31-32(36(37,38)39)42-35(49-31)44-20-14-24(15-21-44)23-8-4-3-5-9-23/h3-13,22,24-25,28H,2,14-21H2,1H3,(H,41,45)(H,46,47).

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

2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid has a molecular weight of 677.72 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]propoxy]benzoic acid is sourced from PubChem (CID 67429347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).