2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid

C31H27F3N2O4 — CID 58428536

IUPAC2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H27F3N2O4/c32-31(33,34)29-28(40-30(35-29)36-16-14-25(15-17-36)22-4-2-1-3-5-22)26(37)18-20-6-10-23(11-7-20)24-12-8-21(9-13-24)19-27(38)39/h1-13,25H,14-19H2,(H,38,39)
InChIKeyAFBBEAWVOPQWOA-UHFFFAOYSA-N
MW548.56 g/mol
LogP6.80
Rot. Bonds8

About 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid

2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid (PubChem CID 58428536) has the molecular formula C31H27F3N2O4 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid
PubChem CID58428536
Molecular FormulaC31H27F3N2O4
Molecular Weight548.56 g/mol
Exact Mass548.19
IUPAC Name2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H27F3N2O4/c32-31(33,34)29-28(40-30(35-29)36-16-14-25(15-17-36)22-4-2-1-3-5-22)26(37)18-20-6-10-23(11-7-20)24-12-8-21(9-13-24)19-27(38)39/h1-13,25H,14-19H2,(H,38,39)
InChIKeyAFBBEAWVOPQWOA-UHFFFAOYSA-N
XLogP6.80
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[[2-(4-Phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 46212578
3-[[4-[4-[[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]benzoyl]amino]propanoic acid
CID 58428485
N-(2-methylphenyl)-2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetamide
CID 58428527
2-[4-[4-[2-(2-Fluorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428567
Methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate
CID 58428568
Methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate
CID 58428595
2-[4-[4-[2-(2-Methylphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428596
2-[3-(4-Methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428599
1-[4-[4-[2-[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone
CID 58428604
2-[4-[4-[2-(2-Methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428633
2-[4-[4-[2-Oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]cyclohexyl]acetic acid
CID 58428643
2-[4-[4-[2-(2-Methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid (CID 58428536) is 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid?
The InChIKey is AFBBEAWVOPQWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O4/c32-31(33,34)29-28(40-30(35-29)36-16-14-25(15-17-36)22-4-2-1-3-5-22)26(37)18-20-6-10-23(11-7-20)24-12-8-21(9-13-24)19-27(38)39/h1-13,25H,14-19H2,(H,38,39).
What are the key properties of 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid?
2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid has a molecular weight of 548.56 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 58428536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).