2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C22H22F3N5O3 — CID 70208159

IUPAC2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(OCC(F)(F)F)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)12-33-16-3-1-14(2-4-16)20-19(17-5-8-26-13-27-17)21(29-28-20)15-6-9-30(10-7-15)18(32)11-31/h1-5,8,13,15,31H,6-7,9-12H2,(H,28,29)
InChIKeyRYUNURCVNGMTRO-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.17
Rot. Bonds6

About 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 70208159) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID70208159
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(OCC(F)(F)F)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)12-33-16-3-1-14(2-4-16)20-19(17-5-8-26-13-27-17)21(29-28-20)15-6-9-30(10-7-15)18(32)11-31/h1-5,8,13,15,31H,6-7,9-12H2,(H,28,29)
InChIKeyRYUNURCVNGMTRO-UHFFFAOYSA-N
XLogP3.17
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 70208159) is 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is O=C(CO)N1CCC(c2[nH]nc(-c3ccc(OCC(F)(F)F)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is RYUNURCVNGMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)12-33-16-3-1-14(2-4-16)20-19(17-5-8-26-13-27-17)21(29-28-20)15-6-9-30(10-7-15)18(32)11-31/h1-5,8,13,15,31H,6-7,9-12H2,(H,28,29).
What are the key properties of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 461.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70208159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).