3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine

C26H23F3N4 — CID 21266530

IUPAC3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine
SMILESNC(CNc1cc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)cn1)Cc1ccccc1
InChIInChI=1S/C26H23F3N4/c27-26(28,29)21-8-4-7-20(14-21)24-17-33-25(15-23(24)19-9-11-31-12-10-19)32-16-22(30)13-18-5-2-1-3-6-18/h1-12,14-15,17,22H,13,16,30H2,(H,32,33)
InChIKeyXQLORGUCVKNGIE-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.81
Rot. Bonds7

About 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine

3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine (PubChem CID 21266530) has the molecular formula C26H23F3N4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine.

Molecular Properties

Compound Name3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine
PubChem CID21266530
Molecular FormulaC26H23F3N4
Molecular Weight448.49 g/mol
Exact Mass448.19
IUPAC Name3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine
SMILESNC(CNc1cc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)cn1)Cc1ccccc1
InChIInChI=1S/C26H23F3N4/c27-26(28,29)21-8-4-7-20(14-21)24-17-33-25(15-23(24)19-9-11-31-12-10-19)32-16-22(30)13-18-5-2-1-3-6-18/h1-12,14-15,17,22H,13,16,30H2,(H,32,33)
InChIKeyXQLORGUCVKNGIE-UHFFFAOYSA-N
XLogP5.81
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine?
The IUPAC name of 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine (CID 21266530) is 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine.
What is the SMILES notation for 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine?
The canonical SMILES for 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine is NC(CNc1cc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)cn1)Cc1ccccc1.
What is the InChIKey of 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine?
The InChIKey is XQLORGUCVKNGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4/c27-26(28,29)21-8-4-7-20(14-21)24-17-33-25(15-23(24)19-9-11-31-12-10-19)32-16-22(30)13-18-5-2-1-3-6-18/h1-12,14-15,17,22H,13,16,30H2,(H,32,33).
What are the key properties of 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine?
3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine has a molecular weight of 448.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,2-diamine is sourced from PubChem (CID 21266530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).