(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C19H22F3N3O4S — CID 26312429

IUPAC(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H22F3N3O4S/c1-12(2)17-16(13(3)23-29-17)18(26)24-8-10-25(11-9-24)30(27,28)15-6-4-14(5-7-15)19(20,21)22/h4-7,12H,8-11H2,1-3H3
InChIKeyCMEFCAYESRVBCB-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.27
Rot. Bonds4

About (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 26312429) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID26312429
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H22F3N3O4S/c1-12(2)17-16(13(3)23-29-17)18(26)24-8-10-25(11-9-24)30(27,28)15-6-4-14(5-7-15)19(20,21)22/h4-7,12H,8-11H2,1-3H3
InChIKeyCMEFCAYESRVBCB-UHFFFAOYSA-N
XLogP3.27
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 26261127
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 9156672
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9326894
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
4-methyl-5-[4-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 18284426
(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 44611961
(5-phenyl-1,2-oxazol-3-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46649465
4-fluoro-N-[1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 38812623
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 26312429) is (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1noc(C(C)C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is CMEFCAYESRVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-12(2)17-16(13(3)23-29-17)18(26)24-8-10-25(11-9-24)30(27,28)15-6-4-14(5-7-15)19(20,21)22/h4-7,12H,8-11H2,1-3H3.
What are the key properties of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 445.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26312429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).