3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

C24H20F3N3O2 — CID 91535030

IUPAC3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1ccccc1Oc1cccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O2/c1-31-21-11-4-5-12-22(21)32-18-8-6-7-17(13-18)30-23(16-14-28-29-15-16)19-9-2-3-10-20(19)24(25,26)27/h2-15,23,30H,1H3,(H,28,29)
InChIKeyZOFUZBMOIMUKPL-UHFFFAOYSA-N
MW439.44 g/mol
LogP6.43
Rot. Bonds7

About 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 91535030) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID91535030
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1ccccc1Oc1cccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C24H20F3N3O2/c1-31-21-11-4-5-12-22(21)32-18-8-6-7-17(13-18)30-23(16-14-28-29-15-16)19-9-2-3-10-20(19)24(25,26)27/h2-15,23,30H,1H3,(H,28,29)
InChIKeyZOFUZBMOIMUKPL-UHFFFAOYSA-N
XLogP6.43
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 91535030) is 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is COc1ccccc1Oc1cccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is ZOFUZBMOIMUKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-31-21-11-4-5-12-22(21)32-18-8-6-7-17(13-18)30-23(16-14-28-29-15-16)19-9-2-3-10-20(19)24(25,26)27/h2-15,23,30H,1H3,(H,28,29).
What are the key properties of 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 439.44 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenoxy)-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 91535030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).