(2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine

C80H135F5N14O18 — CID 158602157

IUPAC(2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine
SMILESC.CC(C)NC1CCOCC1.CC(C)OC1CCN(C(=O)C(C)(C)O)CC1(F)F.CC(C)OC1CCN(C(=O)[C@@H](O)CO)CC1(F)F.CC(C)OC1CCN(C(=O)c2cnco2)CC1.CC(C)OC1CCN(C(=O)c2cocn2)CC1.CC(C)O[C@H]1CCN(C(=O)C2=CN=NC2)C[C@H]1F.Cc1nc(C(=O)N2CCC(OC(C)C)CC2)n[nH]1
InChIInChI=1S/C12H21F2NO3.C12H18FN3O2.C12H20N4O2.2C12H18N2O3.C11H19F2NO4.C8H17NO.CH4/c1-8(2)18-9-5-6-15(7-12(9,13)14)10(16)11(3,4)17;1-8(2)18-11-3-4-16(7-10(11)13)12(17)9-5-14-15-6-9;1-8(2)18-10-4-6-16(7-5-10)12(17)11-13-9(3)14-15-11;1-9(2)17-10-3-5-14(6-4-10)12(15)11-7-16-8-13-11;1-9(2)17-10-3-5-14(6-4-10)12(15)11-7-13-8-16-11;1-7(2)18-9-3-4-14(6-11(9,12)13)10(17)8(16)5-15;1-7(2)9-8-3-5-10-6-4-8;/h8-9,17H,5-7H2,1-4H3;5,8,10-11H,3-4,6-7H2,1-2H3;8,10H,4-7H2,1-3H3,(H,13,14,15);2*7-10H,3-6H2,1-2H3;7-9,15-16H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;1H4/t;10-,11+;;;;8-,9?;;/m.1...0../s1
InChIKeyHVTRDWLLMMXDJS-ZJTZGQKGSA-N
MW1676.03 g/mol
LogP9.47
Rot. Bonds21

About (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine

(2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine (PubChem CID 158602157) has the molecular formula C80H135F5N14O18 and a molecular weight of 1676.03 g/mol. Its IUPAC name is (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine.

Molecular Properties

Compound Name(2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine
PubChem CID158602157
Molecular FormulaC80H135F5N14O18
Molecular Weight1676.03 g/mol
Exact Mass1675.00
IUPAC Name(2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine
SMILESC.CC(C)NC1CCOCC1.CC(C)OC1CCN(C(=O)C(C)(C)O)CC1(F)F.CC(C)OC1CCN(C(=O)[C@@H](O)CO)CC1(F)F.CC(C)OC1CCN(C(=O)c2cnco2)CC1.CC(C)OC1CCN(C(=O)c2cocn2)CC1.CC(C)O[C@H]1CCN(C(=O)C2=CN=NC2)C[C@H]1F.Cc1nc(C(=O)N2CCC(OC(C)C)CC2)n[nH]1
InChIInChI=1S/C12H21F2NO3.C12H18FN3O2.C12H20N4O2.2C12H18N2O3.C11H19F2NO4.C8H17NO.CH4/c1-8(2)18-9-5-6-15(7-12(9,13)14)10(16)11(3,4)17;1-8(2)18-11-3-4-16(7-10(11)13)12(17)9-5-14-15-6-9;1-8(2)18-10-4-6-16(7-5-10)12(17)11-13-9(3)14-15-11;1-9(2)17-10-3-5-14(6-4-10)12(15)11-7-16-8-13-11;1-9(2)17-10-3-5-14(6-4-10)12(15)11-7-13-8-16-11;1-7(2)18-9-3-4-14(6-11(9,12)13)10(17)8(16)5-15;1-7(2)9-8-3-5-10-6-4-8;/h8-9,17H,5-7H2,1-4H3;5,8,10-11H,3-4,6-7H2,1-2H3;8,10H,4-7H2,1-3H3,(H,13,14,15);2*7-10H,3-6H2,1-2H3;7-9,15-16H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;1H4/t;10-,11+;;;;8-,9?;;/m.1...0../s1
InChIKeyHVTRDWLLMMXDJS-ZJTZGQKGSA-N
XLogP9.47
TPSA377.54 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.03
LogP ≤ 59.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine?
The IUPAC name of (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine (CID 158602157) is (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine.
What is the SMILES notation for (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine?
The canonical SMILES for (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine is C.CC(C)NC1CCOCC1.CC(C)OC1CCN(C(=O)C(C)(C)O)CC1(F)F.CC(C)OC1CCN(C(=O)[C@@H](O)CO)CC1(F)F.CC(C)OC1CCN(C(=O)c2cnco2)CC1.CC(C)OC1CCN(C(=O)c2cocn2)CC1.CC(C)O[C@H]1CCN(C(=O)C2=CN=NC2)C[C@H]1F.Cc1nc(C(=O)N2CCC(OC(C)C)CC2)n[nH]1.
What is the InChIKey of (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine?
The InChIKey is HVTRDWLLMMXDJS-ZJTZGQKGSA-N. The full InChI is InChI=1S/C12H21F2NO3.C12H18FN3O2.C12H20N4O2.2C12H18N2O3.C11H19F2NO4.C8H17NO.CH4/c1-8(2)18-9-5-6-15(7-12(9,13)14)10(16)11(3,4)17;1-8(2)18-11-3-4-16(7-10(11)13)12(17)9-5-14-15-6-9;1-8(2)18-10-4-6-16(7-5-10)12(17)11-13-9(3)14-15-11;1-9(2)17-10-3-5-14(6-4-10)12(15)11-7-16-8-13-11;1-9(2)17-10-3-5-14(6-4-10)12(15)11-7-13-8-16-11;1-7(2)18-9-3-4-14(6-11(9,12)13)10(17)8(16)5-15;1-7(2)9-8-3-5-10-6-4-8;/h8-9,17H,5-7H2,1-4H3;5,8,10-11H,3-4,6-7H2,1-2H3;8,10H,4-7H2,1-3H3,(H,13,14,15);2*7-10H,3-6H2,1-2H3;7-9,15-16H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;1H4/t;10-,11+;;;;8-,9?;;/m.1...0../s1.
What are the key properties of (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine?
(2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine has a molecular weight of 1676.03 g/mol, XLogP of 9.47, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2,3-dihydroxypropan-1-one;1-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)-2-hydroxy-2-methylpropan-1-one;[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(3H-pyrazol-4-yl)methanone;methane;(5-methyl-1H-1,2,4-triazol-3-yl)-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-4-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;1,3-oxazol-5-yl-(4-propan-2-yloxypiperidin-1-yl)methanone;N-propan-2-yloxan-4-amine is sourced from PubChem (CID 158602157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).