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

C34H33F4N5O5 — CID 46208440

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

4-fluoro-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 46208440) has the molecular formula C34H33F4N5O5 and a molecular weight of 667.66 g/mol. Its IUPAC name is 4-fluoro-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: 4-fluoro-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: 46208440
• Molecular Formula: C34H33F4N5O5
• Molecular Weight: 667.66 g/mol
• Exact Mass: 667.24
• IUPAC Name: 4-fluoro-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)c1ccc(F)c(OCC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C34H33F4N5O5/c35-26-8-6-24(32(45)46)18-27(26)47-20-21-10-14-42(15-11-21)28-9-7-25(19-39-28)40-31(44)29-30(34(36,37)38)41-33(48-29)43-16-12-23(13-17-43)22-4-2-1-3-5-22/h1-9,18-19,21,23H,10-17,20H2,(H,40,44)(H,45,46)
• InChIKey: GIZLCYBEHOUMMJ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.66
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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 4-fluoro-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 46208440) is 4-fluoro-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 4-fluoro-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 4-fluoro-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)c1ccc(F)c(OCC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.

What is the InChIKey of 4-fluoro-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 GIZLCYBEHOUMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N5O5/c35-26-8-6-24(32(45)46)18-27(26)47-20-21-10-14-42(15-11-21)28-9-7-25(19-39-28)40-31(44)29-30(34(36,37)38)41-33(48-29)43-16-12-23(13-17-43)22-4-2-1-3-5-22/h1-9,18-19,21,23H,10-17,20H2,(H,40,44)(H,45,46).

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

4-fluoro-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 667.66 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-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 46208440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).