4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C19H20F3N5O4S — CID 122269025

IUPAC4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCC(n4nc(C(F)(F)F)n(C)c4=O)CC3)cc2)co1
InChIInChI=1S/C19H20F3N5O4S/c1-12-23-16(11-31-12)13-3-5-15(6-4-13)32(29,30)26-9-7-14(8-10-26)27-18(28)25(2)17(24-27)19(20,21)22/h3-6,11,14H,7-10H2,1-2H3
InChIKeyLGXMDIGPIWHVLI-UHFFFAOYSA-N
MW471.46 g/mol
LogP2.59
Rot. Bonds4

About 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122269025) has the molecular formula C19H20F3N5O4S and a molecular weight of 471.46 g/mol. Its IUPAC name is 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122269025
Molecular FormulaC19H20F3N5O4S
Molecular Weight471.46 g/mol
Exact Mass471.12
IUPAC Name4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCC(n4nc(C(F)(F)F)n(C)c4=O)CC3)cc2)co1
InChIInChI=1S/C19H20F3N5O4S/c1-12-23-16(11-31-12)13-3-5-15(6-4-13)32(29,30)26-9-7-14(8-10-26)27-18(28)25(2)17(24-27)19(20,21)22/h3-6,11,14H,7-10H2,1-2H3
InChIKeyLGXMDIGPIWHVLI-UHFFFAOYSA-N
XLogP2.59
TPSA103.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[4-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 122269015
4-methyl-2-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122269009
1-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974771
2-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268969
2-methyl-4-(4-thiomorpholin-4-ylsulfonylphenyl)-1,3-oxazole
CID 56791969
2-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268992
6-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122269029
2-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268971
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268956
4-[4-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 121021163
2-methyl-4-[4-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
CID 122336263
3-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992578

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122269025) is 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1nc(-c2ccc(S(=O)(=O)N3CCC(n4nc(C(F)(F)F)n(C)c4=O)CC3)cc2)co1.
What is the InChIKey of 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is LGXMDIGPIWHVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O4S/c1-12-23-16(11-31-12)13-3-5-15(6-4-13)32(29,30)26-9-7-14(8-10-26)27-18(28)25(2)17(24-27)19(20,21)22/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 471.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122269025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).