tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate

C18H25F3N4O4 — CID 89115023

IUPACtert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2nc(C=O)cc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H25F3N4O4/c1-17(2,3)29-16(27)22-9-12-4-6-25(7-5-12)15-23-13(10-26)8-14(24-15)28-11-18(19,20)21/h8,10,12H,4-7,9,11H2,1-3H3,(H,22,27)
InChIKeyYXRMJYMNUYEZKG-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.97
Rot. Bonds6

About tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 89115023) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate
PubChem CID89115023
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Nametert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2nc(C=O)cc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C18H25F3N4O4/c1-17(2,3)29-16(27)22-9-12-4-6-25(7-5-12)15-23-13(10-26)8-14(24-15)28-11-18(19,20)21/h8,10,12H,4-7,9,11H2,1-3H3,(H,22,27)
InChIKeyYXRMJYMNUYEZKG-UHFFFAOYSA-N
XLogP2.97
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-6-methoxypyrimidine-4-carboxamide
CID 136565230
Methyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
CID 70935605
tert-Butyl 4-{[6-formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxy}piperidine-1-carboxylate
CID 86666511
4-[6-Formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87945086
6-(1-Tert-butylpiperidin-4-yl)oxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 87945129
2-[4-(Methylaminomethyl)piperidin-1-yl]-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carbaldehyde
CID 89184416
4-[6-Formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 154261271
1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-prop-2-enylpiperidine-4-carboxamide
CID 43817672
1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 43817674
1-(4-ethoxy-6-methylpyrimidin-2-yl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 43817676
tert-butyl N-[[1-(4-formyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate
CID 58312762
tert-butyl N-[[1-(4-acetyl-6-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]carbamate
CID 58313000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate (CID 89115023) is tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2nc(C=O)cc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is YXRMJYMNUYEZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O4/c1-17(2,3)29-16(27)22-9-12-4-6-25(7-5-12)15-23-13(10-26)8-14(24-15)28-11-18(19,20)21/h8,10,12H,4-7,9,11H2,1-3H3,(H,22,27).
What are the key properties of tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 418.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-formyl-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 89115023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).