4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

C20H29F3N4O3S — CID 47074871

IUPAC4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)C(F)(F)F)n1
InChIInChI=1S/C20H29F3N4O3S/c1-14-13-31-18(24-14)19(30,20(21,22)23)11-16(28)26-9-7-25(8-10-26)12-17(29)27-6-4-3-5-15(27)2/h13,15,30H,3-12H2,1-2H3
InChIKeyWZLGPTIXALOFAD-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.14
Rot. Bonds5

About 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 47074871) has the molecular formula C20H29F3N4O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID47074871
Molecular FormulaC20H29F3N4O3S
Molecular Weight462.54 g/mol
Exact Mass462.19
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)C(F)(F)F)n1
InChIInChI=1S/C20H29F3N4O3S/c1-14-13-31-18(24-14)19(30,20(21,22)23)11-16(28)26-9-7-25(8-10-26)12-17(29)27-6-4-3-5-15(27)2/h13,15,30H,3-12H2,1-2H3
InChIKeyWZLGPTIXALOFAD-UHFFFAOYSA-N
XLogP2.14
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 47074871) is 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc(C(O)(CC(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is WZLGPTIXALOFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O3S/c1-14-13-31-18(24-14)19(30,20(21,22)23)11-16(28)26-9-7-25(8-10-26)12-17(29)27-6-4-3-5-15(27)2/h13,15,30H,3-12H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 462.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 47074871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).