1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one

C22H27ClF3N3O2S — CID 76725738

IUPAC1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one
SMILESCC(C)C(Nc1nc(C(F)(F)F)cs1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C22H27ClF3N3O2S/c1-13(2)17(28-19-27-16(11-32-19)22(24,25)26)18(30)29-10-9-21(31,20(3,4)12-29)14-5-7-15(23)8-6-14/h5-8,11,13,17,31H,9-10,12H2,1-4H3,(H,27,28)
InChIKeyPFYRRQPGVYXZOV-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.40
Rot. Bonds5

About 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one

1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one (PubChem CID 76725738) has the molecular formula C22H27ClF3N3O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one
PubChem CID76725738
Molecular FormulaC22H27ClF3N3O2S
Molecular Weight489.99 g/mol
Exact Mass489.15
IUPAC Name1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one
SMILESCC(C)C(Nc1nc(C(F)(F)F)cs1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C22H27ClF3N3O2S/c1-13(2)17(28-19-27-16(11-32-19)22(24,25)26)18(30)29-10-9-21(31,20(3,4)12-29)14-5-7-15(23)8-6-14/h5-8,11,13,17,31H,9-10,12H2,1-4H3,(H,27,28)
InChIKeyPFYRRQPGVYXZOV-UHFFFAOYSA-N
XLogP5.40
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one (CID 76725738) is 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one is CC(C)C(Nc1nc(C(F)(F)F)cs1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one?
The InChIKey is PFYRRQPGVYXZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O2S/c1-13(2)17(28-19-27-16(11-32-19)22(24,25)26)18(30)29-10-9-21(31,20(3,4)12-29)14-5-7-15(23)8-6-14/h5-8,11,13,17,31H,9-10,12H2,1-4H3,(H,27,28).
What are the key properties of 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one?
1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one has a molecular weight of 489.99 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-one is sourced from PubChem (CID 76725738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).