[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H27F3N4O4S — CID 15990538

IUPAC[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H27F3N4O4S/c1-15-20(16(2)33-26-15)34(31,32)29-8-6-17(7-9-29)21(30)28-12-10-27(11-13-28)19-5-3-4-18(14-19)22(23,24)25/h3-5,14,17H,6-13H2,1-2H3
InChIKeyRWDDWXBATZMCOT-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.06
Rot. Bonds4

About [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 15990538) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID15990538
Molecular FormulaC22H27F3N4O4S
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC Name[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H27F3N4O4S/c1-15-20(16(2)33-26-15)34(31,32)29-8-6-17(7-9-29)21(30)28-12-10-27(11-13-28)19-5-3-4-18(14-19)22(23,24)25/h3-5,14,17H,6-13H2,1-2H3
InChIKeyRWDDWXBATZMCOT-UHFFFAOYSA-N
XLogP3.06
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 15990538) is [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is RWDDWXBATZMCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c1-15-20(16(2)33-26-15)34(31,32)29-8-6-17(7-9-29)21(30)28-12-10-27(11-13-28)19-5-3-4-18(14-19)22(23,24)25/h3-5,14,17H,6-13H2,1-2H3.
What are the key properties of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 500.54 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 15990538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).