[3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone

C22H27F3N4O3S — CID 141382647

IUPAC[3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(N1CCSCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(CCO)[nH]n2)C1
InChIInChI=1S/C22H27F3N4O3S/c23-22(24,25)32-19-3-1-15(2-4-19)16-11-17(20-12-18(5-8-30)26-27-20)14-29(13-16)21(31)28-6-9-33-10-7-28/h1-4,12,16-17,30H,5-11,13-14H2,(H,26,27)
InChIKeyFJAONOSHKHTAOZ-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.59
Rot. Bonds5

About [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone

[3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone (PubChem CID 141382647) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
PubChem CID141382647
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC Name[3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(N1CCSCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(CCO)[nH]n2)C1
InChIInChI=1S/C22H27F3N4O3S/c23-22(24,25)32-19-3-1-15(2-4-19)16-11-17(20-12-18(5-8-30)26-27-20)14-29(13-16)21(31)28-6-9-33-10-7-28/h1-4,12,16-17,30H,5-11,13-14H2,(H,26,27)
InChIKeyFJAONOSHKHTAOZ-UHFFFAOYSA-N
XLogP3.59
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone (CID 141382647) is [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone is O=C(N1CCSCC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(CCO)[nH]n2)C1.
What is the InChIKey of [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is FJAONOSHKHTAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c23-22(24,25)32-19-3-1-15(2-4-19)16-11-17(20-12-18(5-8-30)26-27-20)14-29(13-16)21(31)28-6-9-33-10-7-28/h1-4,12,16-17,30H,5-11,13-14H2,(H,26,27).
What are the key properties of [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone?
[3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 484.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 141382647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).