[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C11H14F3N3O3 — CID 56905134

IUPAC[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)9-3-7(15-16-9)10(20)17-2-1-6(5-18)8(19)4-17/h3,6,8,18-19H,1-2,4-5H2,(H,15,16)/t6-,8-/m1/s1
InChIKeyCVHMTMXSTZSKQK-HTRCEHHLSA-N
MW293.25 g/mol
LogP0.24
Rot. Bonds2

About [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 56905134) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID56905134
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)9-3-7(15-16-9)10(20)17-2-1-6(5-18)8(19)4-17/h3,6,8,18-19H,1-2,4-5H2,(H,15,16)/t6-,8-/m1/s1
InChIKeyCVHMTMXSTZSKQK-HTRCEHHLSA-N
XLogP0.24
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 56905134) is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(C(F)(F)F)[nH]n1)N1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is CVHMTMXSTZSKQK-HTRCEHHLSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c12-11(13,14)9-3-7(15-16-9)10(20)17-2-1-6(5-18)8(19)4-17/h3,6,8,18-19H,1-2,4-5H2,(H,15,16)/t6-,8-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 293.25 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 56905134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).