(E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C21H13ClF3N3O — CID 74766214

IUPAC(E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Cl)ccc1OCc1cccnc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H13ClF3N3O/c22-18-4-6-20(29-13-14-2-1-7-27-11-14)15(9-18)8-16(10-26)19-5-3-17(12-28-19)21(23,24)25/h1-9,11-12H,13H2/b16-8-
InChIKeySYYCVUNKXFARFV-PXNMLYILSA-N
MW415.80 g/mol
LogP5.79
Rot. Bonds5

About (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

(E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 74766214) has the molecular formula C21H13ClF3N3O and a molecular weight of 415.80 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID74766214
Molecular FormulaC21H13ClF3N3O
Molecular Weight415.80 g/mol
Exact Mass415.07
IUPAC Name(E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Cl)ccc1OCc1cccnc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H13ClF3N3O/c22-18-4-6-20(29-13-14-2-1-7-27-11-14)15(9-18)8-16(10-26)19-5-3-17(12-28-19)21(23,24)25/h1-9,11-12H,13H2/b16-8-
InChIKeySYYCVUNKXFARFV-PXNMLYILSA-N
XLogP5.79
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile 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 (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 74766214) is (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is N#C/C(=C/c1cc(Cl)ccc1OCc1cccnc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is SYYCVUNKXFARFV-PXNMLYILSA-N. The full InChI is InChI=1S/C21H13ClF3N3O/c22-18-4-6-20(29-13-14-2-1-7-27-11-14)15(9-18)8-16(10-26)19-5-3-17(12-28-19)21(23,24)25/h1-9,11-12H,13H2/b16-8-.
What are the key properties of (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
(E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 415.80 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 74766214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).