3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine

C18H15F5N4O2 — CID 90416004

IUPAC3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine
SMILESCCOc1ncc(Cn2cnc(C(F)(F)F)n2)cc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C18H15F5N4O2/c1-2-28-15-14(12-4-3-5-13(7-12)29-17(19)20)6-11(8-24-15)9-27-10-25-16(26-27)18(21,22)23/h3-8,10,17H,2,9H2,1H3
InChIKeyYFZOBGQLXMDPKD-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.41
Rot. Bonds7

About 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine

3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine (PubChem CID 90416004) has the molecular formula C18H15F5N4O2 and a molecular weight of 414.33 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine
PubChem CID90416004
Molecular FormulaC18H15F5N4O2
Molecular Weight414.33 g/mol
Exact Mass414.11
IUPAC Name3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine
SMILESCCOc1ncc(Cn2cnc(C(F)(F)F)n2)cc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C18H15F5N4O2/c1-2-28-15-14(12-4-3-5-13(7-12)29-17(19)20)6-11(8-24-15)9-27-10-25-16(26-27)18(21,22)23/h3-8,10,17H,2,9H2,1H3
InChIKeyYFZOBGQLXMDPKD-UHFFFAOYSA-N
XLogP4.41
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine (CID 90416004) is 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine is CCOc1ncc(Cn2cnc(C(F)(F)F)n2)cc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine?
The InChIKey is YFZOBGQLXMDPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N4O2/c1-2-28-15-14(12-4-3-5-13(7-12)29-17(19)20)6-11(8-24-15)9-27-10-25-16(26-27)18(21,22)23/h3-8,10,17H,2,9H2,1H3.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine?
3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine has a molecular weight of 414.33 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine is sourced from PubChem (CID 90416004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).