(2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone

C16H26F3NO3 — CID 110021546

IUPAC(2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCCCC1CC(C(=O)N2CCC(C(O)C(F)(F)F)CC2)CCO1
InChIInChI=1S/C16H26F3NO3/c1-2-3-13-10-12(6-9-23-13)15(22)20-7-4-11(5-8-20)14(21)16(17,18)19/h11-14,21H,2-10H2,1H3
InChIKeyZLCUHOZFHYBGOZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.74
Rot. Bonds4

About (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone

(2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 110021546) has the molecular formula C16H26F3NO3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID110021546
Molecular FormulaC16H26F3NO3
Molecular Weight337.38 g/mol
Exact Mass337.19
IUPAC Name(2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCCCC1CC(C(=O)N2CCC(C(O)C(F)(F)F)CC2)CCO1
InChIInChI=1S/C16H26F3NO3/c1-2-3-13-10-12(6-9-23-13)15(22)20-7-4-11(5-8-20)14(21)16(17,18)19/h11-14,21H,2-10H2,1H3
InChIKeyZLCUHOZFHYBGOZ-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-2-propyloxane-4-carboxylic acid
CID 928523
(2S,4R)-2-propyloxane-4-carboxylic acid
CID 7076362
N-(4-hydroxybutan-2-yl)-2-propyloxane-4-carboxamide
CID 110021512
(2S,4S)-N-(4-tert-butylpiperidin-1-yl)-2-propyloxane-4-carboxamide
CID 124842218
(2S,4R)-N-(4-tert-butylpiperidin-1-yl)-2-propyloxane-4-carboxamide
CID 124842219
N-(5-hydroxypentan-2-yl)-2-propyloxane-4-carboxamide
CID 110021505
[4-(1-hydroxyethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 112537685
pyrrolidin-2-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone;hydrochloride
CID 91660155
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
CID 99822695
2-[methyl-(2-propyloxan-4-yl)amino]butanoic acid
CID 65068044
N-[(1S,3R)-3-methylsulfanylcyclopentyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxamide
CID 99849119
[1-(oxane-4-carbonyl)piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 155764611

Frequently Asked Questions

What is the IUPAC name of (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone (CID 110021546) is (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone is CCCC1CC(C(=O)N2CCC(C(O)C(F)(F)F)CC2)CCO1.
What is the InChIKey of (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is ZLCUHOZFHYBGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO3/c1-2-3-13-10-12(6-9-23-13)15(22)20-7-4-11(5-8-20)14(21)16(17,18)19/h11-14,21H,2-10H2,1H3.
What are the key properties of (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone?
(2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 337.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyloxan-4-yl)-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 110021546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).