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

C37H24F7N3O2 — CID 141068098

IUPAC4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(-c3cc(-c4ccc(F)cc4)cc(-c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H24F7N3O2/c38-25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)48-34-15-9-26(45)19-30(34)36(39,40)41)47-33(18-24)23-5-13-29(14-6-23)49-35-16-10-27(46)20-31(35)37(42,43)44/h1-20H,45-46H2
InChIKeyOJZMIISIPOACNY-UHFFFAOYSA-N
MW675.60 g/mol
LogP11.01
Rot. Bonds7

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

4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 141068098) has the molecular formula C37H24F7N3O2 and a molecular weight of 675.60 g/mol. Its IUPAC name is 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
PubChem CID141068098
Molecular FormulaC37H24F7N3O2
Molecular Weight675.60 g/mol
Exact Mass675.18
IUPAC Name4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(-c3cc(-c4ccc(F)cc4)cc(-c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H24F7N3O2/c38-25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)48-34-15-9-26(45)19-30(34)36(39,40)41)47-33(18-24)23-5-13-29(14-6-23)49-35-16-10-27(46)20-31(35)37(42,43)44/h1-20H,45-46H2
InChIKeyOJZMIISIPOACNY-UHFFFAOYSA-N
XLogP11.01
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.60
LogP ≤ 511.01
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-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline (CID 141068098) is 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(-c3cc(-c4ccc(F)cc4)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-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
The InChIKey is OJZMIISIPOACNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F7N3O2/c38-25-7-1-21(2-8-25)24-17-32(22-3-11-28(12-4-22)48-34-15-9-26(45)19-30(34)36(39,40)41)47-33(18-24)23-5-13-29(14-6-23)49-35-16-10-27(46)20-31(35)37(42,43)44/h1-20H,45-46H2.
What are the key properties of 4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline?
4-[4-[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-4-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 675.60 g/mol, XLogP of 11.01, 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-(4-fluorophenyl)-2-pyridinyl]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 141068098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).