(E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol

C19H20F3N3O2 — CID 118463913

IUPAC(E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol
SMILES[H]/N=C/C(=C\N)C(O)(c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1)C(C)C
InChIInChI=1S/C19H20F3N3O2/c1-12(2)18(26,14(9-23)10-24)17-8-7-16(11-25-17)27-15-5-3-13(4-6-15)19(20,21)22/h3-12,23,26H,24H2,1-2H3/b14-10+,23-9+
InChIKeyFXMHZMVJEPUBEH-DUXSHLKJSA-N
MW379.38 g/mol
LogP4.23
Rot. Bonds6

About (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol

(E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol (PubChem CID 118463913) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol
PubChem CID118463913
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name(E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol
SMILES[H]/N=C/C(=C\N)C(O)(c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1)C(C)C
InChIInChI=1S/C19H20F3N3O2/c1-12(2)18(26,14(9-23)10-24)17-8-7-16(11-25-17)27-15-5-3-13(4-6-15)19(20,21)22/h3-12,23,26H,24H2,1-2H3/b14-10+,23-9+
InChIKeyFXMHZMVJEPUBEH-DUXSHLKJSA-N
XLogP4.23
TPSA92.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol?
The IUPAC name of (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol (CID 118463913) is (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol.
What is the SMILES notation for (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol?
The canonical SMILES for (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol is [H]/N=C/C(=C\N)C(O)(c1ccc(Oc2ccc(C(F)(F)F)cc2)cn1)C(C)C.
What is the InChIKey of (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol?
The InChIKey is FXMHZMVJEPUBEH-DUXSHLKJSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-12(2)18(26,14(9-23)10-24)17-8-7-16(11-25-17)27-15-5-3-13(4-6-15)19(20,21)22/h3-12,23,26H,24H2,1-2H3/b14-10+,23-9+.
What are the key properties of (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol?
(E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol has a molecular weight of 379.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-2-methanimidoyl-4-methyl-3-[5-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]pent-1-en-3-ol is sourced from PubChem (CID 118463913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).