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

C19H22F3N3O2S — CID 47074828

IUPAC4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(O)(c3nc(C)cs3)C(F)(F)F)CC2)c1
InChIInChI=1S/C19H22F3N3O2S/c1-13-4-3-5-15(10-13)24-6-8-25(9-7-24)16(26)11-18(27,19(20,21)22)17-23-14(2)12-28-17/h3-5,10,12,27H,6-9,11H2,1-2H3
InChIKeyLOMXZJQEBDCJKJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.25
Rot. Bonds4

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

4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 47074828) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)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-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID47074828
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(O)(c3nc(C)cs3)C(F)(F)F)CC2)c1
InChIInChI=1S/C19H22F3N3O2S/c1-13-4-3-5-15(10-13)24-6-8-25(9-7-24)16(26)11-18(27,19(20,21)22)17-23-14(2)12-28-17/h3-5,10,12,27H,6-9,11H2,1-2H3
InChIKeyLOMXZJQEBDCJKJ-UHFFFAOYSA-N
XLogP3.25
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(azepan-1-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 95203477
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 47803864
4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47842685
(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119174349
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 27041100
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
(3S)-4,4,4-trifluoro-1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 97008416
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 27049046
4,4,4-trifluoro-3-hydroxy-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47803095
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 110854166
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]butan-1-one
CID 95148037

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)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-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 47074828) is 4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1cccc(N2CCN(C(=O)CC(O)(c3nc(C)cs3)C(F)(F)F)CC2)c1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is LOMXZJQEBDCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c1-13-4-3-5-15(10-13)24-6-8-25(9-7-24)16(26)11-18(27,19(20,21)22)17-23-14(2)12-28-17/h3-5,10,12,27H,6-9,11H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 413.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 47074828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).