ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate

C17H18F3N3O2 — CID 6621014

IUPACethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCCCC3)c2c1
InChIInChI=1S/C17H18F3N3O2/c1-2-25-15(24)11-6-7-13-12(10-11)14(23-8-4-3-5-9-23)22-16(21-13)17(18,19)20/h6-7,10H,2-5,8-9H2,1H3
InChIKeyUSXQVLMJVNKRMQ-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.82
Rot. Bonds3

About ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate

ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate (PubChem CID 6621014) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate
PubChem CID6621014
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Nameethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCCCC3)c2c1
InChIInChI=1S/C17H18F3N3O2/c1-2-25-15(24)11-6-7-13-12(10-11)14(23-8-4-3-5-9-23)22-16(21-13)17(18,19)20/h6-7,10H,2-5,8-9H2,1H3
InChIKeyUSXQVLMJVNKRMQ-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate?
The IUPAC name of ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate (CID 6621014) is ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate?
The canonical SMILES for ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate is CCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCCCC3)c2c1.
What is the InChIKey of ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate?
The InChIKey is USXQVLMJVNKRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-25-15(24)11-6-7-13-12(10-11)14(23-8-4-3-5-9-23)22-16(21-13)17(18,19)20/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate?
ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-piperidin-1-yl-2-(trifluoromethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 6621014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).