N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine

C22H10F8N4O — CID 22732484

IUPACN-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFc1c(F)c(F)c(Oc2cccc(Nc3cc(C(F)(F)F)nc(-c4cccnc4)n3)c2)c(F)c1F
InChIInChI=1S/C22H10F8N4O/c23-15-16(24)18(26)20(19(27)17(15)25)35-12-5-1-4-11(7-12)32-14-8-13(22(28,29)30)33-21(34-14)10-3-2-6-31-9-10/h1-9H,(H,32,33,34)
InChIKeyFEAGOFUJSOVSDS-UHFFFAOYSA-N
MW498.33 g/mol
LogP6.79
Rot. Bonds5

About N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine

N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 22732484) has the molecular formula C22H10F8N4O and a molecular weight of 498.33 g/mol. Its IUPAC name is N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID22732484
Molecular FormulaC22H10F8N4O
Molecular Weight498.33 g/mol
Exact Mass498.07
IUPAC NameN-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFc1c(F)c(F)c(Oc2cccc(Nc3cc(C(F)(F)F)nc(-c4cccnc4)n3)c2)c(F)c1F
InChIInChI=1S/C22H10F8N4O/c23-15-16(24)18(26)20(19(27)17(15)25)35-12-5-1-4-11(7-12)32-14-8-13(22(28,29)30)33-21(34-14)10-3-2-6-31-9-10/h1-9H,(H,32,33,34)
InChIKeyFEAGOFUJSOVSDS-UHFFFAOYSA-N
XLogP6.79
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.33
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine (CID 22732484) is N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine is Fc1c(F)c(F)c(Oc2cccc(Nc3cc(C(F)(F)F)nc(-c4cccnc4)n3)c2)c(F)c1F.
What is the InChIKey of N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is FEAGOFUJSOVSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F8N4O/c23-15-16(24)18(26)20(19(27)17(15)25)35-12-5-1-4-11(7-12)32-14-8-13(22(28,29)30)33-21(34-14)10-3-2-6-31-9-10/h1-9H,(H,32,33,34).
What are the key properties of N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 498.33 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 22732484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).