(E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H19F7N4O2 — CID 143617659

IUPAC(E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESNc1c(F)cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C21H19F7N4O2/c22-15-10-12(9-14(18(15)29)20(23,24)25)11-30-17(33)4-2-13-1-3-16(21(26,27)28)31-19(13)32-5-7-34-8-6-32/h1-4,9-10H,5-8,11,29H2,(H,30,33)/b4-2+
InChIKeyFYXKAPPADVBFNW-DUXPYHPUSA-N
MW492.40 g/mol
LogP4.01
Rot. Bonds5

About (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

(E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 143617659) has the molecular formula C21H19F7N4O2 and a molecular weight of 492.40 g/mol. Its IUPAC name is (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID143617659
Molecular FormulaC21H19F7N4O2
Molecular Weight492.40 g/mol
Exact Mass492.14
IUPAC Name(E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESNc1c(F)cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C21H19F7N4O2/c22-15-10-12(9-14(18(15)29)20(23,24)25)11-30-17(33)4-2-13-1-3-16(21(26,27)28)31-19(13)32-5-7-34-8-6-32/h1-4,9-10H,5-8,11,29H2,(H,30,33)/b4-2+
InChIKeyFYXKAPPADVBFNW-DUXPYHPUSA-N
XLogP4.01
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 143617659) is (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is Nc1c(F)cc(CNC(=O)/C=C/c2ccc(C(F)(F)F)nc2N2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is FYXKAPPADVBFNW-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H19F7N4O2/c22-15-10-12(9-14(18(15)29)20(23,24)25)11-30-17(33)4-2-13-1-3-16(21(26,27)28)31-19(13)32-5-7-34-8-6-32/h1-4,9-10H,5-8,11,29H2,(H,30,33)/b4-2+.
What are the key properties of (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
(E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 492.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-amino-3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 143617659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).