4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid

C29H24F3N3O5 — CID 58428798

IUPAC4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C29H24F3N3O5/c30-29(31,32)26-25(40-28(34-26)35-14-12-20(13-15-35)19-4-2-1-3-5-19)23(36)16-18-6-11-24(33-17-18)39-22-9-7-21(8-10-22)27(37)38/h1-11,17,20H,12-16H2,(H,37,38)
InChIKeyQOUZXNOBLRWLAC-UHFFFAOYSA-N
MW551.52 g/mol
LogP6.39
Rot. Bonds8

About 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid

4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 58428798) has the molecular formula C29H24F3N3O5 and a molecular weight of 551.52 g/mol. Its IUPAC name is 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid
PubChem CID58428798
Molecular FormulaC29H24F3N3O5
Molecular Weight551.52 g/mol
Exact Mass551.17
IUPAC Name4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C29H24F3N3O5/c30-29(31,32)26-25(40-28(34-26)35-14-12-20(13-15-35)19-4-2-1-3-5-19)23(36)16-18-6-11-24(33-17-18)39-22-9-7-21(8-10-22)27(37)38/h1-11,17,20H,12-16H2,(H,37,38)
InChIKeyQOUZXNOBLRWLAC-UHFFFAOYSA-N
XLogP6.39
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid (CID 58428798) is 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)cc1.
What is the InChIKey of 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is QOUZXNOBLRWLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O5/c30-29(31,32)26-25(40-28(34-26)35-14-12-20(13-15-35)19-4-2-1-3-5-19)23(36)16-18-6-11-24(33-17-18)39-22-9-7-21(8-10-22)27(37)38/h1-11,17,20H,12-16H2,(H,37,38).
What are the key properties of 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid?
4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 551.52 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58428798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).