methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate

C26H25F3N2O4 — CID 58428568

IUPACmethyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F3N2O4/c1-16-4-3-13-31(15-16)25-30-23(26(27,28)29)22(35-25)21(32)14-17-5-7-18(8-6-17)19-9-11-20(12-10-19)24(33)34-2/h5-12,16H,3-4,13-15H2,1-2H3
InChIKeyQTPYUWZRKPESPV-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.81
Rot. Bonds6

About methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate

methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate (PubChem CID 58428568) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate
PubChem CID58428568
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Namemethyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F3N2O4/c1-16-4-3-13-31(15-16)25-30-23(26(27,28)29)22(35-25)21(32)14-17-5-7-18(8-6-17)19-9-11-20(12-10-19)24(33)34-2/h5-12,16H,3-4,13-15H2,1-2H3
InChIKeyQTPYUWZRKPESPV-UHFFFAOYSA-N
XLogP5.81
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate with MolForge

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Related Compounds

Oxazole, 4,5-diphenyl-2-(4-ethoxycarbonyl-1-piperazinyl)-
CID 88578
Methyl 5-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-2-carboxylate
CID 58428495
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-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
2-[4-(4-Methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 58428651

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate (CID 58428568) is methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate?
The InChIKey is QTPYUWZRKPESPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-16-4-3-13-31(15-16)25-30-23(26(27,28)29)22(35-25)21(32)14-17-5-7-18(8-6-17)19-9-11-20(12-10-19)24(33)34-2/h5-12,16H,3-4,13-15H2,1-2H3.
What are the key properties of methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate?
methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate has a molecular weight of 486.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate is sourced from PubChem (CID 58428568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).