4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C14H18F3N3O2 — CID 163346701

IUPAC4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)9-19-5-7-20(8-6-19)13(21)12-10-3-1-2-4-11(10)22-18-12/h1-9H2
InChIKeyDNKCEGCNVCKXAZ-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.87
Rot. Bonds2

About 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 163346701) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID163346701
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1noc2c1CCCC2)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)9-19-5-7-20(8-6-19)13(21)12-10-3-1-2-4-11(10)22-18-12/h1-9H2
InChIKeyDNKCEGCNVCKXAZ-UHFFFAOYSA-N
XLogP1.87
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 102553157
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335027
[4-(2-fluorophenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 20923855
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157281554
1-morpholin-4-yl-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]propan-1-one
CID 28735827
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
[(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-[6-(diethylamino)pyridazin-3-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122335601
(2R)-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 95293344
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 122332871
[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 166211367
N,1-dimethyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 127245336

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 163346701) is 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(c1noc2c1CCCC2)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is DNKCEGCNVCKXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c15-14(16,17)9-19-5-7-20(8-6-19)13(21)12-10-3-1-2-4-11(10)22-18-12/h1-9H2.
What are the key properties of 4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 317.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 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-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 163346701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).