ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C15H21F3N4O2 — CID 56861108

IUPACethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O2/c1-2-24-14(23)22-9-5-12(6-10-22)21-13-19-8-4-11(20-13)3-7-15(16,17)18/h4,8,12H,2-3,5-7,9-10H2,1H3,(H,19,20,21)
InChIKeyKKWDINAIODEYIS-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 56861108) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID56861108
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Nameethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(CCC(F)(F)F)n2)CC1
InChIInChI=1S/C15H21F3N4O2/c1-2-24-14(23)22-9-5-12(6-10-22)21-13-19-8-4-11(20-13)3-7-15(16,17)18/h4,8,12H,2-3,5-7,9-10H2,1H3,(H,19,20,21)
InChIKeyKKWDINAIODEYIS-UHFFFAOYSA-N
XLogP3.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 56870612
N-tert-butyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 2796053
cis-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 56864169
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56870118
N-(2-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}ethyl)acetamide
CID 56917547
2-Methyl-6-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]amino}ethyl)pyrimidin-4-OL
CID 136185556
US10030012, Example 36
CID 78318998
tert-butyl N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 2796087
N-{1-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]piperidin-4-YL}pyrimidin-2-amine
CID 56861058
1-(2-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}ethyl)piperidin-4-OL
CID 56861481
4-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
CID 56862186
N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56862385

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 56861108) is ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nccc(CCC(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is KKWDINAIODEYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-2-24-14(23)22-9-5-12(6-10-22)21-13-19-8-4-11(20-13)3-7-15(16,17)18/h4,8,12H,2-3,5-7,9-10H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 56861108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).