tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C18H27F3N4O3 — CID 67954294

IUPACtert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCNCc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C18H27F3N4O3/c1-5-22-11-12-10-14(24-15(23-12)18(19,20)21)27-13-6-8-25(9-7-13)16(26)28-17(2,3)4/h10,13,22H,5-9,11H2,1-4H3
InChIKeyYOQOVNIOTDBXDY-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 67954294) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID67954294
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Nametert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCNCc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C18H27F3N4O3/c1-5-22-11-12-10-14(24-15(23-12)18(19,20)21)27-13-6-8-25(9-7-13)16(26)28-17(2,3)4/h10,13,22H,5-9,11H2,1-4H3
InChIKeyYOQOVNIOTDBXDY-UHFFFAOYSA-N
XLogP3.38
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 53580426
3-[2-[(3S)-3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 129524235
4-[[6-(Trifluoromethyl)pyrimidine-4-yl]oxy]piperidine-1-carboxylic acid tert-butyl ester
CID 21906053
1-[[6-Piperidin-4-yloxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]azetidin-3-ol
CID 67954175
Tert-butyl 4-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67954394
tert-Butyl 4-{[2-(trifluoromethyl)-6-vinylpyrimidin-4-yl]oxy}piperidine-1-carboxylate
CID 67954436
4-[6-[(3-Hydroxyazetidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 67954525
N-[[6-piperidin-4-yloxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]ethanamine
CID 67954613
tert-Butyl 4-{[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}piperidine-1-carboxylate
CID 67954756
4-[6-[(Dimethylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 67955028
4-[6-(Trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 69378620
4-[6-(Ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 69672893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 67954294) is tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCNCc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is YOQOVNIOTDBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-5-22-11-12-10-14(24-15(23-12)18(19,20)21)27-13-6-8-25(9-7-13)16(26)28-17(2,3)4/h10,13,22H,5-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(ethylaminomethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67954294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).