ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate

C17H18F3N3O2 — CID 56731130

IUPACethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(C(F)(F)F)nc3ccccc23)C1
InChIInChI=1S/C17H18F3N3O2/c1-2-25-15(24)11-6-5-9-23(10-11)14-12-7-3-4-8-13(12)21-16(22-14)17(18,19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyDAGZPVMUJLNSAX-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.43
Rot. Bonds3

About ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate

ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate (PubChem CID 56731130) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
PubChem CID56731130
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Nameethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(C(F)(F)F)nc3ccccc23)C1
InChIInChI=1S/C17H18F3N3O2/c1-2-25-15(24)11-6-5-9-23(10-11)14-12-7-3-4-8-13(12)21-16(22-14)17(18,19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyDAGZPVMUJLNSAX-UHFFFAOYSA-N
XLogP3.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003589
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl (3R)-1-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)piperidine-3-carboxylate
CID 26009155
ethyl 1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylate
CID 23477113
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
CID 118952705
1-[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003304
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate (CID 56731130) is ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(C(F)(F)F)nc3ccccc23)C1.
What is the InChIKey of ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate?
The InChIKey is DAGZPVMUJLNSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-25-15(24)11-6-5-9-23(10-11)14-12-7-3-4-8-13(12)21-16(22-14)17(18,19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate?
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 56731130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).