[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

C20H18F3N3O2S — CID 51036129

IUPAC[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)16-3-1-2-15(9-16)19(28)4-6-26(7-5-19)18(27)13-8-17(29-12-13)14-10-24-25-11-14/h1-3,8-12,28H,4-7H2,(H,24,25)
InChIKeyMYBWASSRVGXUJI-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.28
Rot. Bonds3

About [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 51036129) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID51036129
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)16-3-1-2-15(9-16)19(28)4-6-26(7-5-19)18(27)13-8-17(29-12-13)14-10-24-25-11-14/h1-3,8-12,28H,4-7H2,(H,24,25)
InChIKeyMYBWASSRVGXUJI-UHFFFAOYSA-N
XLogP4.28
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (CID 51036129) is [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is O=C(c1csc(-c2cn[nH]c2)c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is MYBWASSRVGXUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)16-3-1-2-15(9-16)19(28)4-6-26(7-5-19)18(27)13-8-17(29-12-13)14-10-24-25-11-14/h1-3,8-12,28H,4-7H2,(H,24,25).
What are the key properties of [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 421.44 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 51036129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).