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

C32H28F6N12O3 — CID 158758174

IUPAC2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol
SMILESCCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1.OCCn1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H15F3N6O2.C15H13F3N6O/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;16-15(17,18)11-3-1-10(2-4-11)7-13-12(8-19-9-20-13)14-21-23-24(22-14)5-6-25/h3-6,8,10H,2,7,9H2,1H3;1-4,8-9,25H,5-7H2
InChIKeyIOIJKYAEUNIUKS-UHFFFAOYSA-N
MW742.64 g/mol
LogP4.15
Rot. Bonds11

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

2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol (PubChem CID 158758174) has the molecular formula C32H28F6N12O3 and a molecular weight of 742.64 g/mol. Its IUPAC name is 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol.

Molecular Properties

Compound Name2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol
PubChem CID158758174
Molecular FormulaC32H28F6N12O3
Molecular Weight742.64 g/mol
Exact Mass742.23
IUPAC Name2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol
SMILESCCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1.OCCn1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H15F3N6O2.C15H13F3N6O/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;16-15(17,18)11-3-1-10(2-4-11)7-13-12(8-19-9-20-13)14-21-23-24(22-14)5-6-25/h3-6,8,10H,2,7,9H2,1H3;1-4,8-9,25H,5-7H2
InChIKeyIOIJKYAEUNIUKS-UHFFFAOYSA-N
XLogP4.15
TPSA185.29 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol with MolForge

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Related Compounds

4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078167
4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078169
2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;ethyl 2-bromoacetate;5-(2H-tetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 162020636
2-Ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone
CID 158758176

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;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol?
The IUPAC name of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol (CID 158758174) is 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol.
What is the SMILES notation for 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol?
The canonical SMILES for 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol is CCOCC(=O)n1nnc(-c2cncnc2Cc2ccc(C(F)(F)F)cc2)n1.OCCn1nnc(-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;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol?
The InChIKey is IOIJKYAEUNIUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2.C15H13F3N6O/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;16-15(17,18)11-3-1-10(2-4-11)7-13-12(8-19-9-20-13)14-21-23-24(22-14)5-6-25/h3-6,8,10H,2,7,9H2,1H3;1-4,8-9,25H,5-7H2.
What are the key properties of 2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol?
2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol has a molecular weight of 742.64 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 15 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;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol is sourced from PubChem (CID 158758174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).