4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine

C23H16F3N3OS — CID 146291224

IUPAC4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(SCc2ccc(-c3ccc(Oc4ccccc4)nc3)cn2)ccn1
InChIInChI=1S/C23H16F3N3OS/c24-23(25,26)21-12-20(10-11-27-21)31-15-18-8-6-16(13-28-18)17-7-9-22(29-14-17)30-19-4-2-1-3-5-19/h1-14H,15H2
InChIKeyNVHRMYZZBZKWPN-UHFFFAOYSA-N
MW439.46 g/mol
LogP6.64
Rot. Bonds6

About 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine

4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine (PubChem CID 146291224) has the molecular formula C23H16F3N3OS and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine
PubChem CID146291224
Molecular FormulaC23H16F3N3OS
Molecular Weight439.46 g/mol
Exact Mass439.10
IUPAC Name4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(SCc2ccc(-c3ccc(Oc4ccccc4)nc3)cn2)ccn1
InChIInChI=1S/C23H16F3N3OS/c24-23(25,26)21-12-20(10-11-27-21)31-15-18-8-6-16(13-28-18)17-7-9-22(29-14-17)30-19-4-2-1-3-5-19/h1-14H,15H2
InChIKeyNVHRMYZZBZKWPN-UHFFFAOYSA-N
XLogP6.64
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine (CID 146291224) is 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine is FC(F)(F)c1cc(SCc2ccc(-c3ccc(Oc4ccccc4)nc3)cn2)ccn1.
What is the InChIKey of 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine?
The InChIKey is NVHRMYZZBZKWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3OS/c24-23(25,26)21-12-20(10-11-27-21)31-15-18-8-6-16(13-28-18)17-7-9-22(29-14-17)30-19-4-2-1-3-5-19/h1-14H,15H2.
What are the key properties of 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine?
4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine has a molecular weight of 439.46 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(6-phenoxy-3-pyridinyl)-2-pyridinyl]methylsulfanyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 146291224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).