4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

C17H21F3N4O2S — CID 139003412

IUPAC4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCC(c3cc(C)[nH]n3)CC2)C(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O2S/c1-10-7-13(23-22-10)12-3-5-24(6-4-12)14(25)8-16(26,17(18,19)20)15-21-11(2)9-27-15/h7,9,12,26H,3-6,8H2,1-2H3,(H,22,23)
InChIKeyPAZBGYFHRGMERV-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.03
Rot. Bonds4

About 4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 139003412) has the molecular formula C17H21F3N4O2S and a molecular weight of 402.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)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-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID139003412
Molecular FormulaC17H21F3N4O2S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCC(c3cc(C)[nH]n3)CC2)C(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O2S/c1-10-7-13(23-22-10)12-3-5-24(6-4-12)14(25)8-16(26,17(18,19)20)15-21-11(2)9-27-15/h7,9,12,26H,3-6,8H2,1-2H3,(H,22,23)
InChIKeyPAZBGYFHRGMERV-UHFFFAOYSA-N
XLogP3.03
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)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-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 139003412) is 4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)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-(5-methyl-1H-pyrazol-3-yl)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-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc(C(O)(CC(=O)N2CCC(c3cc(C)[nH]n3)CC2)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is PAZBGYFHRGMERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2S/c1-10-7-13(23-22-10)12-3-5-24(6-4-12)14(25)8-16(26,17(18,19)20)15-21-11(2)9-27-15/h7,9,12,26H,3-6,8H2,1-2H3,(H,22,23).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 402.44 g/mol, XLogP of 3.03, 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-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 139003412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).