[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C21H23F3N4O4 — CID 164533546

IUPAC[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1nc(NC2CCN(C(=O)c3ccc(C4(O)COC4)cc3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O4/c1-31-17-16(21(22,23)24)10-25-19(27-17)26-15-6-8-28(9-7-15)18(29)13-2-4-14(5-3-13)20(30)11-32-12-20/h2-5,10,15,30H,6-9,11-12H2,1H3,(H,25,26,27)
InChIKeyANEFWRZXZPBCKR-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.44
Rot. Bonds5

About [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 164533546) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID164533546
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1nc(NC2CCN(C(=O)c3ccc(C4(O)COC4)cc3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O4/c1-31-17-16(21(22,23)24)10-25-19(27-17)26-15-6-8-28(9-7-15)18(29)13-2-4-14(5-3-13)20(30)11-32-12-20/h2-5,10,15,30H,6-9,11-12H2,1H3,(H,25,26,27)
InChIKeyANEFWRZXZPBCKR-UHFFFAOYSA-N
XLogP2.44
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533483
4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 170429987
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
[4-[difluoro-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164533266
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 167117214
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[6-(trifluoromethyl)-1-benzofuran-2-yl]oxy]piperidin-1-yl]methanone
CID 164533331
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944
[2-(cyclopropylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109247542
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]but-2-ynamide
CID 153314142
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
CID 156537012
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 164533430
[4-(4-hydroxypiperidin-4-yl)phenyl]-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]methanone
CID 164533541

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 164533546) is [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is COc1nc(NC2CCN(C(=O)c3ccc(C4(O)COC4)cc3)CC2)ncc1C(F)(F)F.
What is the InChIKey of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is ANEFWRZXZPBCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-31-17-16(21(22,23)24)10-25-19(27-17)26-15-6-8-28(9-7-15)18(29)13-2-4-14(5-3-13)20(30)11-32-12-20/h2-5,10,15,30H,6-9,11-12H2,1H3,(H,25,26,27).
What are the key properties of [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 452.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 164533546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).