(E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide

C23H21F3N4O2 — CID 20786034

IUPAC(E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(NCc2cccc(OCC(F)(F)F)c2)nc1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)15-32-18-5-3-4-17(12-18)14-29-21-10-8-16(13-28-21)9-11-22(31)30-20-7-2-1-6-19(20)27/h1-13H,14-15,27H2,(H,28,29)(H,30,31)/b11-9+
InChIKeyJJVFWGAKMVPYSG-PKNBQFBNSA-N
MW442.44 g/mol
LogP4.87
Rot. Bonds8

About (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide (PubChem CID 20786034) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide
PubChem CID20786034
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name(E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(NCc2cccc(OCC(F)(F)F)c2)nc1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)15-32-18-5-3-4-17(12-18)14-29-21-10-8-16(13-28-21)9-11-22(31)30-20-7-2-1-6-19(20)27/h1-13H,14-15,27H2,(H,28,29)(H,30,31)/b11-9+
InChIKeyJJVFWGAKMVPYSG-PKNBQFBNSA-N
XLogP4.87
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-3-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]prop-2-enamide
CID 66893989
(E)-N-(2-aminophenyl)-3-[4-[[3-(2-hydroxyethoxy)anilino]methyl]phenyl]prop-2-enamide
CID 20785981
(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358
(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide
CID 139377799
N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide
CID 66893848
(E)-N-(2-aminophenyl)-3-[4-[(naphthalen-1-ylamino)methyl]phenyl]prop-2-enamide
CID 20785972
(E)-N-(2-aminophenyl)-3-pyridin-3-ylprop-2-enamide
CID 168818983
(E)-N-(2-aminophenyl)-3-[6-[(4-phenylphenyl)sulfanylamino]-3-pyridinyl]prop-2-enamide
CID 142065104
(E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide
CID 139368383
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide (CID 20786034) is (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2cccc(OCC(F)(F)F)c2)nc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide?
The InChIKey is JJVFWGAKMVPYSG-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)15-32-18-5-3-4-17(12-18)14-29-21-10-8-16(13-28-21)9-11-22(31)30-20-7-2-1-6-19(20)27/h1-13H,14-15,27H2,(H,28,29)(H,30,31)/b11-9+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide has a molecular weight of 442.44 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[6-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 20786034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).