[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C22H21F3N4O2S — CID 24608945

IUPAC[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)15-31-19-7-6-17(12-26-19)21(30)29-10-8-28(9-11-29)13-18-14-32-20(27-18)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13,15H2
InChIKeyNVEOEWJINQYSGJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.10
Rot. Bonds6

About [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 24608945) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID24608945
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)nc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H21F3N4O2S/c23-22(24,25)15-31-19-7-6-17(12-26-19)21(30)29-10-8-28(9-11-29)13-18-14-32-20(27-18)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13,15H2
InChIKeyNVEOEWJINQYSGJ-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 24608945) is [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is O=C(c1ccc(OCC(F)(F)F)nc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is NVEOEWJINQYSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c23-22(24,25)15-31-19-7-6-17(12-26-19)21(30)29-10-8-28(9-11-29)13-18-14-32-20(27-18)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13,15H2.
What are the key properties of [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 462.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 24608945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).