[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C20H24F3N3O2S — CID 3870665

IUPAC[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCC(C)(C)c1csc(C2CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)n1
InChIInChI=1S/C20H24F3N3O2S/c1-19(2,3)15-11-29-17(25-15)13-6-9-26(10-7-13)18(27)14-5-4-8-24-16(14)28-12-20(21,22)23/h4-5,8,11,13H,6-7,9-10,12H2,1-3H3
InChIKeyQNEUNQJWBILPBN-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.80
Rot. Bonds4

About [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 3870665) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID3870665
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCC(C)(C)c1csc(C2CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)n1
InChIInChI=1S/C20H24F3N3O2S/c1-19(2,3)15-11-29-17(25-15)13-6-9-26(10-7-13)18(27)14-5-4-8-24-16(14)28-12-20(21,22)23/h4-5,8,11,13H,6-7,9-10,12H2,1-3H3
InChIKeyQNEUNQJWBILPBN-UHFFFAOYSA-N
XLogP4.80
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 3870665) is [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is CC(C)(C)c1csc(C2CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)n1.
What is the InChIKey of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is QNEUNQJWBILPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-19(2,3)15-11-29-17(25-15)13-6-9-26(10-7-13)18(27)14-5-4-8-24-16(14)28-12-20(21,22)23/h4-5,8,11,13H,6-7,9-10,12H2,1-3H3.
What are the key properties of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 427.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 3870665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).