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

C21H20F3N5O3 — CID 10478780

IUPAC2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)32-15-3-1-2-14(10-15)20-18(16-4-7-25-12-26-16)19(27-28-20)13-5-8-29(9-6-13)17(31)11-30/h1-4,7,10,12-13,30H,5-6,8-9,11H2,(H,27,28)
InChIKeyWXCJZXNDMDOSLN-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.13
Rot. Bonds5

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

2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 10478780) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID10478780
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)32-15-3-1-2-14(10-15)20-18(16-4-7-25-12-26-16)19(27-28-20)13-5-8-29(9-6-13)17(31)11-30/h1-4,7,10,12-13,30H,5-6,8-9,11H2,(H,27,28)
InChIKeyWXCJZXNDMDOSLN-UHFFFAOYSA-N
XLogP3.13
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159094
2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 124159111
N-(2-methylpropyl)-2-[3-[6-propan-2-yl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
CID 124159210
2-[3-[6-acetyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 124159336
2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 124159384
(2S)-1-[[6-[3-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol
CID 118706423
(2S)-1-[[6-[5-(3-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]-2-pyridin-3-ylpyrimidin-4-yl]amino]propan-2-ol
CID 118706427
2-Hydroxy-2-methyl-1-(4-(((3-(3-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)methyl)piperidin-1-yl)propan-1-one
CID 66598164
4-[5-[3-[(2-fluorophenyl)methoxy]phenyl]-1H-pyrazol-4-yl]pyrimidine
CID 177374957
N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 177374960
5-(3-methoxyphenyl)-4-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-(trifluoromethyl)pyrimidine
CID 42237126
2-[[6-[3-(3-Methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-yl]amino]ethanol
CID 56741349

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 10478780) is 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is O=C(CO)N1CCC(c2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2-c2ccncn2)CC1.
What is the InChIKey of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is WXCJZXNDMDOSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)32-15-3-1-2-14(10-15)20-18(16-4-7-25-12-26-16)19(27-28-20)13-5-8-29(9-6-13)17(31)11-30/h1-4,7,10,12-13,30H,5-6,8-9,11H2,(H,27,28).
What are the key properties of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 447.42 g/mol, XLogP of 3.13, 5 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-[3-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 10478780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).