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

C18H24F3N3O3S — CID 47803864

IUPAC4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)C(F)(F)F)n1
InChIInChI=1S/C18H24F3N3O3S/c1-12-11-28-16(22-12)17(27,18(19,20)21)10-14(25)23-8-4-13(5-9-23)15(26)24-6-2-3-7-24/h11,13,27H,2-10H2,1H3
InChIKeyMEPTYWQNBMNCRA-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.45
Rot. Bonds4

About 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

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 (PubChem CID 47803864) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
PubChem CID47803864
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)C(F)(F)F)n1
InChIInChI=1S/C18H24F3N3O3S/c1-12-11-28-16(22-12)17(27,18(19,20)21)10-14(25)23-8-4-13(5-9-23)15(26)24-6-2-3-7-24/h11,13,27H,2-10H2,1H3
InChIKeyMEPTYWQNBMNCRA-UHFFFAOYSA-N
XLogP2.45
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
(3S)-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119174349
(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
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
N-propyl-1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxamide
CID 49400913
(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
(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
(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)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 95203632
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 95148779
2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119199847
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-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc(C(O)(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is MEPTYWQNBMNCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c1-12-11-28-16(22-12)17(27,18(19,20)21)10-14(25)23-8-4-13(5-9-23)15(26)24-6-2-3-7-24/h11,13,27H,2-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 419.47 g/mol, XLogP of 2.45, 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-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 47803864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).