3-[[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 46208439

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

3-[[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 46208439) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 g/mol. Its IUPAC name is 3-[[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: 3-[[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: 46208439
• Molecular Formula: C34H34F3N5O5
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.25
• IUPAC Name: 3-[[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)c1cccc(OCC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C34H34F3N5O5/c35-34(36,37)30-29(47-33(40-30)42-17-13-24(14-18-42)23-5-2-1-3-6-23)31(43)39-26-9-10-28(38-20-26)41-15-11-22(12-16-41)21-46-27-8-4-7-25(19-27)32(44)45/h1-10,19-20,22,24H,11-18,21H2,(H,39,43)(H,44,45)
• InChIKey: FYDHPNIRMUBCSW-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 3-[[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 3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 46208439) is 3-[[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 3-[[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 3-[[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)c1cccc(OCC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.

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

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

3-[[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 3-[[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 46208439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).