tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate

C21H32F3N5O5S — CID 164616327

IUPACtert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(c2cc(OC3CCN(S(C)(=O)=O)CC3)ncn2)C(F)(F)F)CC1
InChIInChI=1S/C21H32F3N5O5S/c1-20(2,3)34-19(30)27-9-5-15(6-10-27)29(21(22,23)24)17-13-18(26-14-25-17)33-16-7-11-28(12-8-16)35(4,31)32/h13-16H,5-12H2,1-4H3
InChIKeyZYPAPWHZBZNCJX-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate (PubChem CID 164616327) has the molecular formula C21H32F3N5O5S and a molecular weight of 523.58 g/mol. Its IUPAC name is tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
PubChem CID164616327
Molecular FormulaC21H32F3N5O5S
Molecular Weight523.58 g/mol
Exact Mass523.21
IUPAC Nametert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(c2cc(OC3CCN(S(C)(=O)=O)CC3)ncn2)C(F)(F)F)CC1
InChIInChI=1S/C21H32F3N5O5S/c1-20(2,3)34-19(30)27-9-5-15(6-10-27)29(21(22,23)24)17-13-18(26-14-25-17)33-16-7-11-28(12-8-16)35(4,31)32/h13-16H,5-12H2,1-4H3
InChIKeyZYPAPWHZBZNCJX-UHFFFAOYSA-N
XLogP3.01
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate (CID 164616327) is tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(c2cc(OC3CCN(S(C)(=O)=O)CC3)ncn2)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
The InChIKey is ZYPAPWHZBZNCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O5S/c1-20(2,3)34-19(30)27-9-5-15(6-10-27)29(21(22,23)24)17-13-18(26-14-25-17)33-16-7-11-28(12-8-16)35(4,31)32/h13-16H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate has a molecular weight of 523.58 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]-(trifluoromethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 164616327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).