5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid

C22H20F2N2O3 — CID 166307804

IUPAC5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)oc1CN1CCC(c2c(F)cccc2F)CC1
InChIInChI=1S/C22H20F2N2O3/c23-16-7-4-8-17(24)19(16)14-9-11-26(12-10-14)13-18-20(22(27)28)25-21(29-18)15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H,27,28)
InChIKeyUUMFGDRPGLRKPP-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.70
Rot. Bonds5

About 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid

5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid (PubChem CID 166307804) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
PubChem CID166307804
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)oc1CN1CCC(c2c(F)cccc2F)CC1
InChIInChI=1S/C22H20F2N2O3/c23-16-7-4-8-17(24)19(16)14-9-11-26(12-10-14)13-18-20(22(27)28)25-21(29-18)15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H,27,28)
InChIKeyUUMFGDRPGLRKPP-UHFFFAOYSA-N
XLogP4.70
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
CID 67635602
2-phenyl-5-(spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 154800338
5-(aminomethyl)-2-(3-fluorophenyl)-1,3-oxazole-4-carboxylic acid
CID 115059786
5-cycloheptyl-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 62586319
4-(2,6-difluorophenyl)-1-(piperidin-4-ylmethyl)piperidine
CID 120851603
methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45171850
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethanone
CID 110648997
2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 71408646
5-cyclopropyl-N-[2-(3-fluorophenyl)ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 86841042
4-cyclopropyl-2-phenyl-1,3-oxazole-5-carboxylic acid
CID 114374125
5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 115059776
2-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643022

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid (CID 166307804) is 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid is O=C(O)c1nc(-c2ccccc2)oc1CN1CCC(c2c(F)cccc2F)CC1.
What is the InChIKey of 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is UUMFGDRPGLRKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c23-16-7-4-8-17(24)19(16)14-9-11-26(12-10-14)13-18-20(22(27)28)25-21(29-18)15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H,27,28).
What are the key properties of 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid?
5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-difluorophenyl)piperidin-1-yl]methyl]-2-phenyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166307804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).