2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C33H31F3N2O4 — CID 58428644

IUPAC2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCOc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H31F3N2O4/c1-21-6-5-17-38(20-21)32-37-31(33(34,35)36)30(42-32)28(40)18-22-9-11-23(12-10-22)24-13-15-25(16-14-24)27(39)19-26-7-3-4-8-29(26)41-2/h3-4,7-16,21H,5-6,17-20H2,1-2H3
InChIKeyUWPKYDKJDLMCAF-UHFFFAOYSA-N
MW576.62 g/mol
LogP7.46
Rot. Bonds9

About 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428644) has the molecular formula C33H31F3N2O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428644
Molecular FormulaC33H31F3N2O4
Molecular Weight576.62 g/mol
Exact Mass576.22
IUPAC Name2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCOc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H31F3N2O4/c1-21-6-5-17-38(20-21)32-37-31(33(34,35)36)30(42-32)28(40)18-22-9-11-23(12-10-22)24-13-15-25(16-14-24)27(39)19-26-7-3-4-8-29(26)41-2/h3-4,7-16,21H,5-6,17-20H2,1-2H3
InChIKeyUWPKYDKJDLMCAF-UHFFFAOYSA-N
XLogP7.46
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[3-(2-Methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428657
2-[4-[4-[2-[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid
CID 58428714
2-[4-[4-[2-(2-Chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428735
5-[4-[4-[2-[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid
CID 58428758

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 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) is 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is COc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is UWPKYDKJDLMCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O4/c1-21-6-5-17-38(20-21)32-37-31(33(34,35)36)30(42-32)28(40)18-22-9-11-23(12-10-22)24-13-15-25(16-14-24)27(39)19-26-7-3-4-8-29(26)41-2/h3-4,7-16,21H,5-6,17-20H2,1-2H3.
What are the key properties of 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 576.62 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2-methoxyphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).