(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one

C19H21F3N2O2S — CID 95139906

IUPAC(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one
SMILESCc1csc([C@@](O)(CC(=O)N2CCC(c3ccccc3)CC2)C(F)(F)F)n1
InChIInChI=1S/C19H21F3N2O2S/c1-13-12-27-17(23-13)18(26,19(20,21)22)11-16(25)24-9-7-15(8-10-24)14-5-3-2-4-6-14/h2-6,12,15,26H,7-11H2,1H3/t18-/m0/s1
InChIKeyURZPFYOOHRXJDN-SFHVURJKSA-N
MW398.45 g/mol
LogP4.00
Rot. Bonds4

About (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one

(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one (PubChem CID 95139906) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one
PubChem CID95139906
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one
SMILESCc1csc([C@@](O)(CC(=O)N2CCC(c3ccccc3)CC2)C(F)(F)F)n1
InChIInChI=1S/C19H21F3N2O2S/c1-13-12-27-17(23-13)18(26,19(20,21)22)11-16(25)24-9-7-15(8-10-24)14-5-3-2-4-6-14/h2-6,12,15,26H,7-11H2,1H3/t18-/m0/s1
InChIKeyURZPFYOOHRXJDN-SFHVURJKSA-N
XLogP4.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-(3-methylphenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47074828
(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
(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
(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
3-hydroxy-1-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenylbutan-1-one
CID 110025197
N-propyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxamide
CID 49400913
3-hydroxy-3-phenyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 110024551
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

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one?
The IUPAC name of (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) is (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one is Cc1csc([C@@](O)(CC(=O)N2CCC(c3ccccc3)CC2)C(F)(F)F)n1.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one?
The InChIKey is URZPFYOOHRXJDN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-13-12-27-17(23-13)18(26,19(20,21)22)11-16(25)24-9-7-15(8-10-24)14-5-3-2-4-6-14/h2-6,12,15,26H,7-11H2,1H3/t18-/m0/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one?
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one has a molecular weight of 398.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-(4-phenylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 95139906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).