4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone

C15H19F3N2O3 — CID 102553157

IUPAC4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)13(21)9-5-7-20(8-6-9)14(22)12-10-3-1-2-4-11(10)23-19-12/h9,13,21H,1-8H2
InChIKeyBLLIWOCPFVSZEB-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.33
Rot. Bonds2

About 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone

4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 102553157) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID102553157
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1noc2c1CCCC2)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C15H19F3N2O3/c16-15(17,18)13(21)9-5-7-20(8-6-9)14(22)12-10-3-1-2-4-11(10)23-19-12/h9,13,21H,1-8H2
InChIKeyBLLIWOCPFVSZEB-UHFFFAOYSA-N
XLogP2.33
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346701
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157281554
(2R)-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 95293344
1-morpholin-4-yl-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]propan-1-one
CID 28735827
[(2S)-2-[(1S)-1,2-dihydroxyethyl]morpholin-4-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 167853903
[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 166211367
[4-(2-fluorophenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 20923855
[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106016
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 124572810
(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 125021208
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335027

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone (CID 102553157) is 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone is O=C(c1noc2c1CCCC2)N1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is BLLIWOCPFVSZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c16-15(17,18)13(21)9-5-7-20(8-6-9)14(22)12-10-3-1-2-4-11(10)23-19-12/h9,13,21H,1-8H2.
What are the key properties of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone?
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 332.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 102553157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).