3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C23H18F3N3O — CID 68722366

IUPAC3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2[nH]ncc2CNc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H18F3N3O/c24-23(25,26)18-11-9-16(10-12-18)22-17(15-28-29-22)14-27-19-5-4-8-21(13-19)30-20-6-2-1-3-7-20/h1-13,15,27H,14H2,(H,28,29)
InChIKeyBHKOIDTUIDCHKA-UHFFFAOYSA-N
MW409.41 g/mol
LogP6.50
Rot. Bonds6

About 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 68722366) has the molecular formula C23H18F3N3O and a molecular weight of 409.41 g/mol. Its IUPAC name is 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID68722366
Molecular FormulaC23H18F3N3O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2[nH]ncc2CNc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H18F3N3O/c24-23(25,26)18-11-9-16(10-12-18)22-17(15-28-29-22)14-27-19-5-4-8-21(13-19)30-20-6-2-1-3-7-20/h1-13,15,27H,14H2,(H,28,29)
InChIKeyBHKOIDTUIDCHKA-UHFFFAOYSA-N
XLogP6.50
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 68722366) is 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is FC(F)(F)c1ccc(-c2[nH]ncc2CNc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is BHKOIDTUIDCHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O/c24-23(25,26)18-11-9-16(10-12-18)22-17(15-28-29-22)14-27-19-5-4-8-21(13-19)30-20-6-2-1-3-7-20/h1-13,15,27H,14H2,(H,28,29).
What are the key properties of 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 409.41 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 68722366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).