2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde

C20H22F3N3O3 — CID 142544436

IUPAC2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(C2(C=O)CO2)CC1
InChIInChI=1S/C20H22F3N3O3/c1-26-17(10-28-16-4-2-3-15(9-16)20(21,22)23)24-25-18(26)13-5-7-14(8-6-13)19(11-27)12-29-19/h2-4,9,11,13-14H,5-8,10,12H2,1H3
InChIKeyCAIGUZFIYAXWNE-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.65
Rot. Bonds6

About 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde

2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde (PubChem CID 142544436) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde
PubChem CID142544436
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(C2(C=O)CO2)CC1
InChIInChI=1S/C20H22F3N3O3/c1-26-17(10-28-16-4-2-3-15(9-16)20(21,22)23)24-25-18(26)13-5-7-14(8-6-13)19(11-27)12-29-19/h2-4,9,11,13-14H,5-8,10,12H2,1H3
InChIKeyCAIGUZFIYAXWNE-UHFFFAOYSA-N
XLogP3.65
TPSA69.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde?
The IUPAC name of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde (CID 142544436) is 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde.
What is the SMILES notation for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde?
The canonical SMILES for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1C1CCC(C2(C=O)CO2)CC1.
What is the InChIKey of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde?
The InChIKey is CAIGUZFIYAXWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-26-17(10-28-16-4-2-3-15(9-16)20(21,22)23)24-25-18(26)13-5-7-14(8-6-13)19(11-27)12-29-19/h2-4,9,11,13-14H,5-8,10,12H2,1H3.
What are the key properties of 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde?
2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde has a molecular weight of 409.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 142544436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).