(E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C23H18ClF3N2O2 — CID 54590858

IUPAC(E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(NCC(F)(F)F)/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C23H18ClF3N2O2/c24-18-8-4-16(5-9-18)13-21(22(30)29-15-23(25,26)27)17-6-10-20(11-7-17)31-14-19-3-1-2-12-28-19/h1-13H,14-15H2,(H,29,30)/b21-13+
InChIKeyUTACAGOTNJAKQX-FYJGNVAPSA-N
MW446.86 g/mol
LogP5.53
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 54590858) has the molecular formula C23H18ClF3N2O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID54590858
Molecular FormulaC23H18ClF3N2O2
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name(E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESO=C(NCC(F)(F)F)/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C23H18ClF3N2O2/c24-18-8-4-16(5-9-18)13-21(22(30)29-15-23(25,26)27)17-6-10-20(11-7-17)31-14-19-3-1-2-12-28-19/h1-13H,14-15H2,(H,29,30)/b21-13+
InChIKeyUTACAGOTNJAKQX-FYJGNVAPSA-N
XLogP5.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 54590858) is (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is O=C(NCC(F)(F)F)/C(=C/c1ccc(Cl)cc1)c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is UTACAGOTNJAKQX-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H18ClF3N2O2/c24-18-8-4-16(5-9-18)13-21(22(30)29-15-23(25,26)27)17-6-10-20(11-7-17)31-14-19-3-1-2-12-28-19/h1-13H,14-15H2,(H,29,30)/b21-13+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 446.86 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-[4-(pyridin-2-ylmethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 54590858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).