ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate

C17H23F3N4O2 — CID 50964622

IUPACethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC1
InChIInChI=1S/C17H23F3N4O2/c1-2-26-14(25)11-23-7-9-24(10-8-23)16-21-13-6-4-3-5-12(13)15(22-16)17(18,19)20/h2-11H2,1H3
InChIKeyVAQIUCAQQQVOPG-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.06
Rot. Bonds4

About ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate

ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate (PubChem CID 50964622) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate
PubChem CID50964622
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Nameethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC1
InChIInChI=1S/C17H23F3N4O2/c1-2-26-14(25)11-23-7-9-24(10-8-23)16-21-13-6-4-3-5-12(13)15(22-16)17(18,19)20/h2-11H2,1H3
InChIKeyVAQIUCAQQQVOPG-UHFFFAOYSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate (CID 50964622) is ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2nc3c(c(C(F)(F)F)n2)CCCC3)CC1.
What is the InChIKey of ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate?
The InChIKey is VAQIUCAQQQVOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-2-26-14(25)11-23-7-9-24(10-8-23)16-21-13-6-4-3-5-12(13)15(22-16)17(18,19)20/h2-11H2,1H3.
What are the key properties of ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate has a molecular weight of 372.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 50964622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).