4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one

C23H28F3N5O — CID 89162075

IUPAC4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one
SMILESC=C(Nc1ccc(C2CCN(C)CC2)cc1)c1c(/C=C(\N)NCC(F)(F)F)cc[nH]c1=O
InChIInChI=1S/C23H28F3N5O/c1-15(30-19-5-3-16(4-6-19)17-8-11-31(2)12-9-17)21-18(7-10-28-22(21)32)13-20(27)29-14-23(24,25)26/h3-7,10,13,17,29-30H,1,8-9,11-12,14,27H2,2H3,(H,28,32)/b20-13+
InChIKeyBSUPQNWWEKHVEN-DEDYPNTBSA-N
MW447.51 g/mol
LogP3.68
Rot. Bonds7

About 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one

4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one (PubChem CID 89162075) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one
PubChem CID89162075
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one
SMILESC=C(Nc1ccc(C2CCN(C)CC2)cc1)c1c(/C=C(\N)NCC(F)(F)F)cc[nH]c1=O
InChIInChI=1S/C23H28F3N5O/c1-15(30-19-5-3-16(4-6-19)17-8-11-31(2)12-9-17)21-18(7-10-28-22(21)32)13-20(27)29-14-23(24,25)26/h3-7,10,13,17,29-30H,1,8-9,11-12,14,27H2,2H3,(H,28,32)/b20-13+
InChIKeyBSUPQNWWEKHVEN-DEDYPNTBSA-N
XLogP3.68
TPSA86.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one (CID 89162075) is 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one is C=C(Nc1ccc(C2CCN(C)CC2)cc1)c1c(/C=C(\N)NCC(F)(F)F)cc[nH]c1=O.
What is the InChIKey of 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one?
The InChIKey is BSUPQNWWEKHVEN-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-15(30-19-5-3-16(4-6-19)17-8-11-31(2)12-9-17)21-18(7-10-28-22(21)32)13-20(27)29-14-23(24,25)26/h3-7,10,13,17,29-30H,1,8-9,11-12,14,27H2,2H3,(H,28,32)/b20-13+.
What are the key properties of 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one?
4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one has a molecular weight of 447.51 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-amino-2-(2,2,2-trifluoroethylamino)ethenyl]-3-[1-[4-(1-methylpiperidin-4-yl)anilino]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 89162075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).