3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C25H19F6N3 — CID 87550289

IUPAC3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2[nH]ncc2CNc2cccc(Cc3ccccc3C(F)(F)F)c2)cc1
InChIInChI=1S/C25H19F6N3/c26-24(27,28)20-10-8-17(9-11-20)23-19(15-33-34-23)14-32-21-6-3-4-16(13-21)12-18-5-1-2-7-22(18)25(29,30)31/h1-11,13,15,32H,12,14H2,(H,33,34)
InChIKeyKARPTJUOZZRLOO-UHFFFAOYSA-N
MW475.44 g/mol
LogP7.32
Rot. Bonds6

About 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 87550289) has the molecular formula C25H19F6N3 and a molecular weight of 475.44 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID87550289
Molecular FormulaC25H19F6N3
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2[nH]ncc2CNc2cccc(Cc3ccccc3C(F)(F)F)c2)cc1
InChIInChI=1S/C25H19F6N3/c26-24(27,28)20-10-8-17(9-11-20)23-19(15-33-34-23)14-32-21-6-3-4-16(13-21)12-18-5-1-2-7-22(18)25(29,30)31/h1-11,13,15,32H,12,14H2,(H,33,34)
InChIKeyKARPTJUOZZRLOO-UHFFFAOYSA-N
XLogP7.32
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 87550289) is 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is FC(F)(F)c1ccc(-c2[nH]ncc2CNc2cccc(Cc3ccccc3C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is KARPTJUOZZRLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3/c26-24(27,28)20-10-8-17(9-11-20)23-19(15-33-34-23)14-32-21-6-3-4-16(13-21)12-18-5-1-2-7-22(18)25(29,30)31/h1-11,13,15,32H,12,14H2,(H,33,34).
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 475.44 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]methyl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 87550289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).