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

C31H27F3N2O4 — CID 58428595

IUPACmethyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H27F3N2O4/c1-39-29(38)25-13-11-23(12-14-25)22-9-7-20(8-10-22)19-26(37)27-28(31(32,33)34)35-30(40-27)36-17-15-24(16-18-36)21-5-3-2-4-6-21/h2-14,24H,15-19H2,1H3
InChIKeyHTENJWOIURPODM-UHFFFAOYSA-N
MW548.56 g/mol
LogP6.96
Rot. Bonds7

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

methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate (PubChem CID 58428595) has the molecular formula C31H27F3N2O4 and a molecular weight of 548.56 g/mol. Its IUPAC name is methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate
PubChem CID58428595
Molecular FormulaC31H27F3N2O4
Molecular Weight548.56 g/mol
Exact Mass548.19
IUPAC Namemethyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H27F3N2O4/c1-39-29(38)25-13-11-23(12-14-25)22-9-7-20(8-10-22)19-26(37)27-28(31(32,33)34)35-30(40-27)36-17-15-24(16-18-36)21-5-3-2-4-6-21/h2-14,24H,15-19H2,1H3
InChIKeyHTENJWOIURPODM-UHFFFAOYSA-N
XLogP6.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate
CID 58428568
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate (CID 58428595) is methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate?
The InChIKey is HTENJWOIURPODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O4/c1-39-29(38)25-13-11-23(12-14-25)22-9-7-20(8-10-22)19-26(37)27-28(31(32,33)34)35-30(40-27)36-17-15-24(16-18-36)21-5-3-2-4-6-21/h2-14,24H,15-19H2,1H3.
What are the key properties of methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate?
methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate has a molecular weight of 548.56 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate is sourced from PubChem (CID 58428595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).