4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline

C37H25F6N3O2 — CID 141068092

IUPAC4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H25F6N3O2/c38-36(39,40)30-20-26(44)10-16-34(30)47-28-12-6-23(7-13-28)32-18-25(22-4-2-1-3-5-22)19-33(46-32)24-8-14-29(15-9-24)48-35-17-11-27(45)21-31(35)37(41,42)43/h1-21H,44-45H2
InChIKeyYBGQIDRRTKZGKW-UHFFFAOYSA-N
MW657.61 g/mol
LogP10.87
Rot. Bonds7

About 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline

4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 141068092) has the molecular formula C37H25F6N3O2 and a molecular weight of 657.61 g/mol. Its IUPAC name is 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID141068092
Molecular FormulaC37H25F6N3O2
Molecular Weight657.61 g/mol
Exact Mass657.19
IUPAC Name4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H25F6N3O2/c38-36(39,40)30-20-26(44)10-16-34(30)47-28-12-6-23(7-13-28)32-18-25(22-4-2-1-3-5-22)19-33(46-32)24-8-14-29(15-9-24)48-35-17-11-27(45)21-31(35)37(41,42)43/h1-21H,44-45H2
InChIKeyYBGQIDRRTKZGKW-UHFFFAOYSA-N
XLogP10.87
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.61
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline (CID 141068092) is 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is YBGQIDRRTKZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F6N3O2/c38-36(39,40)30-20-26(44)10-16-34(30)47-28-12-6-23(7-13-28)32-18-25(22-4-2-1-3-5-22)19-33(46-32)24-8-14-29(15-9-24)48-35-17-11-27(45)21-31(35)37(41,42)43/h1-21H,44-45H2.
What are the key properties of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 657.61 g/mol, XLogP of 10.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 141068092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).