N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

C25H21F4N3O3 — CID 154856956

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1
InChIInChI=1S/C25H21F4N3O3/c1-2-22(34)32(20-8-6-18(7-9-20)25(27,28)29)23(17-13-21(33)15-30-14-17)24(35)31-11-10-16-4-3-5-19(26)12-16/h2-9,12-15,23,33H,1,10-11H2,(H,31,35)
InChIKeyBNYQFEKMSAJYCY-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.56
Rot. Bonds8

About N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 154856956) has the molecular formula C25H21F4N3O3 and a molecular weight of 487.45 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID154856956
Molecular FormulaC25H21F4N3O3
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1
InChIInChI=1S/C25H21F4N3O3/c1-2-22(34)32(20-8-6-18(7-9-20)25(27,28)29)23(17-13-21(33)15-30-14-17)24(35)31-11-10-16-4-3-5-19(26)12-16/h2-9,12-15,23,33H,1,10-11H2,(H,31,35)
InChIKeyBNYQFEKMSAJYCY-UHFFFAOYSA-N
XLogP4.56
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 154856956) is N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is BNYQFEKMSAJYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3/c1-2-22(34)32(20-8-6-18(7-9-20)25(27,28)29)23(17-13-21(33)15-30-14-17)24(35)31-11-10-16-4-3-5-19(26)12-16/h2-9,12-15,23,33H,1,10-11H2,(H,31,35).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 487.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-1-(5-hydroxy-3-pyridinyl)-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 154856956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).