(5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone

C13H17F3N2O3 — CID 126833508

IUPAC(5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2ocnc2C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O3/c1-12(2)5-8(19)3-4-18(6-12)11(20)9-10(13(14,15)16)17-7-21-9/h7-8,19H,3-6H2,1-2H3
InChIKeyJEBXJJDCKGYOGV-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.32
Rot. Bonds1

About (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone

(5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone (PubChem CID 126833508) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone.

Molecular Properties

Compound Name(5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
PubChem CID126833508
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name(5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2ocnc2C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O3/c1-12(2)5-8(19)3-4-18(6-12)11(20)9-10(13(14,15)16)17-7-21-9/h7-8,19H,3-6H2,1-2H3
InChIKeyJEBXJJDCKGYOGV-UHFFFAOYSA-N
XLogP2.32
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone with MolForge

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Related Compounds

[(3R,4S,5R)-3-(4,4-difluoropiperidin-1-yl)-4,5-dihydroxyazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 118740323
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110197502
[(7S)-7-tert-butyl-1,4-oxazepan-4-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 164632060
1-(4-Methyl-1,3-oxazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 81622440
N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxamide
CID 103915428
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 107482514
Azepan-1-yl-(4-methyl-1,3-oxazol-5-yl)methanone
CID 84357395
2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-pyrrolidinyl}methyl)(methyl)amino]ethanol
CID 72879453
(1R*,3S*)-3-methoxy-7-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol
CID 72940782
(3-Hydroxypiperidin-1-yl)-(4-methyl-1,3-oxazol-5-yl)methanone
CID 79488142
(4-Hydroxypiperidin-1-yl)-(4-methyl-1,3-oxazol-5-yl)methanone
CID 79488229
[3-(Hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 81449654

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?
The IUPAC name of (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone (CID 126833508) is (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone.
What is the SMILES notation for (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?
The canonical SMILES for (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone is CC1(C)CC(O)CCN(C(=O)c2ocnc2C(F)(F)F)C1.
What is the InChIKey of (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?
The InChIKey is JEBXJJDCKGYOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-12(2)5-8(19)3-4-18(6-12)11(20)9-10(13(14,15)16)17-7-21-9/h7-8,19H,3-6H2,1-2H3.
What are the key properties of (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?
(5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone has a molecular weight of 306.28 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,3-dimethylazepan-1-yl)-[4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 126833508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).