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

C34H34F3N5O5 — CID 46208315

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

2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 46208315) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 g/mol. Its IUPAC name is 2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
• PubChem CID: 46208315
• Molecular Formula: C34H34F3N5O5
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.25
• IUPAC Name: 2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
• SMILES: O=C(O)c1ccccc1OCC1CCN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C34H34F3N5O5/c35-34(36,37)30-29(47-33(40-30)42-18-14-24(15-19-42)23-6-2-1-3-7-23)31(43)39-25-10-11-28(38-20-25)41-16-12-22(13-17-41)21-46-27-9-5-4-8-26(27)32(44)45/h1-11,20,22,24H,12-19,21H2,(H,39,43)(H,44,45)
• InChIKey: LMIIIVREOCYJSH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 46208315) is 2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

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

The canonical SMILES for 2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is O=C(O)c1ccccc1OCC1CCN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1.

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

The InChIKey is LMIIIVREOCYJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O5/c35-34(36,37)30-29(47-33(40-30)42-18-14-24(15-19-42)23-6-2-1-3-7-23)31(43)39-25-10-11-28(38-20-25)41-16-12-22(13-17-41)21-46-27-9-5-4-8-26(27)32(44)45/h1-11,20,22,24H,12-19,21H2,(H,39,43)(H,44,45).

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

2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 649.67 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 46208315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).