N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide

C23H30F3N5O2 — CID 88888898

IUPACN'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(Nc1cccc(C(F)(F)F)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C23H30F3N5O2/c1-16(17(2)29-19-5-3-4-18(14-19)23(24,25)26)21(28-15-27)22(32)31-8-6-20(7-9-31)30-10-12-33-13-11-30/h3-5,14-15,20,29H,2,6-13H2,1H3,(H2,27,28)/b21-16-
InChIKeyLAMAFVZTNBLTKV-PGMHBOJBSA-N
MW465.52 g/mol
LogP3.22
Rot. Bonds6

About N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88888898) has the molecular formula C23H30F3N5O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88888898
Molecular FormulaC23H30F3N5O2
Molecular Weight465.52 g/mol
Exact Mass465.24
IUPAC NameN'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(Nc1cccc(C(F)(F)F)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C23H30F3N5O2/c1-16(17(2)29-19-5-3-4-18(14-19)23(24,25)26)21(28-15-27)22(32)31-8-6-20(7-9-31)30-10-12-33-13-11-30/h3-5,14-15,20,29H,2,6-13H2,1H3,(H2,27,28)/b21-16-
InChIKeyLAMAFVZTNBLTKV-PGMHBOJBSA-N
XLogP3.22
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide (CID 88888898) is N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide is C=C(Nc1cccc(C(F)(F)F)c1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is LAMAFVZTNBLTKV-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H30F3N5O2/c1-16(17(2)29-19-5-3-4-18(14-19)23(24,25)26)21(28-15-27)22(32)31-8-6-20(7-9-31)30-10-12-33-13-11-30/h3-5,14-15,20,29H,2,6-13H2,1H3,(H2,27,28)/b21-16-.
What are the key properties of N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 465.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88888898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).