(5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C23H21F3N2O5S — CID 30443655

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1ncc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H21F3N2O5S/c24-23(25,26)18-8-4-5-9-20(18)34(30,31)28-12-10-17(11-13-28)22(29)32-15-21-27-14-19(33-21)16-6-2-1-3-7-16/h1-9,14,17H,10-13,15H2
InChIKeyMLAILMWYTBAXCI-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.50
Rot. Bonds6

About (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

(5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 30443655) has the molecular formula C23H21F3N2O5S and a molecular weight of 494.49 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID30443655
Molecular FormulaC23H21F3N2O5S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1ncc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C23H21F3N2O5S/c24-23(25,26)18-8-4-5-9-20(18)34(30,31)28-12-10-17(11-13-28)22(29)32-15-21-27-14-19(33-21)16-6-2-1-3-7-16/h1-9,14,17H,10-13,15H2
InChIKeyMLAILMWYTBAXCI-UHFFFAOYSA-N
XLogP4.50
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
1,3-benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[2-(tert-butylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791174
(5-phenyl-1,3-oxazol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 4559248
ethyl 1-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 19258795
(5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528609
[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4830795
[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 26181530
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4844092
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31128084
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 30443655) is (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(OCc1ncc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is MLAILMWYTBAXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5S/c24-23(25,26)18-8-4-5-9-20(18)34(30,31)28-12-10-17(11-13-28)22(29)32-15-21-27-14-19(33-21)16-6-2-1-3-7-16/h1-9,14,17H,10-13,15H2.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
(5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 494.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 30443655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).