2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone

C17H15F3N6O2 — CID 158758176

IUPAC2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone
SMILESCCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H15F3N6O2/c1-2-28-9-15(27)26-24-16(23-25-26)13-8-21-10-22-14(13)7-11-3-5-12(6-4-11)17(18,19)20/h3-6,8,10H,2,7,9H2,1H3
InChIKeyALTMQMWDFPFEPJ-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.42
Rot. Bonds6

About 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone

2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone (PubChem CID 158758176) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone
PubChem CID158758176
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone
SMILESCCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H15F3N6O2/c1-2-28-9-15(27)26-24-16(23-25-26)13-8-21-10-22-14(13)7-11-3-5-12(6-4-11)17(18,19)20/h3-6,8,10H,2,7,9H2,1H3
InChIKeyALTMQMWDFPFEPJ-UHFFFAOYSA-N
XLogP2.42
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone (CID 158758176) is 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone is CCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone?
The InChIKey is ALTMQMWDFPFEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-2-28-9-15(27)26-24-16(23-25-26)13-8-21-10-22-14(13)7-11-3-5-12(6-4-11)17(18,19)20/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone?
2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone has a molecular weight of 392.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 158758176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).