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

C19H21F3N2O3S — CID 47842685

IUPAC4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCC(c3ccc(O)cc3)CC2)C(F)(F)F)n1
InChIInChI=1S/C19H21F3N2O3S/c1-12-11-28-17(23-12)18(27,19(20,21)22)10-16(26)24-8-6-14(7-9-24)13-2-4-15(25)5-3-13/h2-5,11,14,25,27H,6-10H2,1H3
InChIKeyCCCKGSNUBNLRHS-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.70
Rot. Bonds4

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

4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 47842685) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID47842685
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCC(c3ccc(O)cc3)CC2)C(F)(F)F)n1
InChIInChI=1S/C19H21F3N2O3S/c1-12-11-28-17(23-12)18(27,19(20,21)22)10-16(26)24-8-6-14(7-9-24)13-2-4-15(25)5-3-13/h2-5,11,14,25,27H,6-10H2,1H3
InChIKeyCCCKGSNUBNLRHS-UHFFFAOYSA-N
XLogP3.70
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 95139906
(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
(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
(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119174349
(3R,4R)-4-cyclopropyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 120979780
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
N-propyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxamide
CID 49400913
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
(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
3-hydroxy-1-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenylbutan-1-one
CID 110025197
4,4,4-trifluoro-3-hydroxy-N-(2-hydroxy-4-methylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47840722

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-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-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 47842685) is 4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-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-(4-hydroxyphenyl)piperidin-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-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc(C(O)(CC(=O)N2CCC(c3ccc(O)cc3)CC2)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is CCCKGSNUBNLRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-12-11-28-17(23-12)18(27,19(20,21)22)10-16(26)24-8-6-14(7-9-24)13-2-4-15(25)5-3-13/h2-5,11,14,25,27H,6-10H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 414.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 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-(4-hydroxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 47842685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).