N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C22H17F3N2O2 — CID 129051165

IUPACN-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccnc1)c1ccc(Oc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O2/c1-2-21(28)27(15-16-7-6-12-26-14-16)17-10-11-20(19(13-17)22(23,24)25)29-18-8-4-3-5-9-18/h2-14H,1,15H2
InChIKeyHHBWURMYTDWQKL-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.61
Rot. Bonds6

About N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide

N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 129051165) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID129051165
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC NameN-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccnc1)c1ccc(Oc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O2/c1-2-21(28)27(15-16-7-6-12-26-14-16)17-10-11-20(19(13-17)22(23,24)25)29-18-8-4-3-5-9-18/h2-14H,1,15H2
InChIKeyHHBWURMYTDWQKL-UHFFFAOYSA-N
XLogP5.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 129051165) is N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is C=CC(=O)N(Cc1cccnc1)c1ccc(Oc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is HHBWURMYTDWQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-2-21(28)27(15-16-7-6-12-26-14-16)17-10-11-20(19(13-17)22(23,24)25)29-18-8-4-3-5-9-18/h2-14H,1,15H2.
What are the key properties of N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 398.38 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-phenoxy-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 129051165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).