(E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C22H24F3N3O — CID 55747042

IUPAC(E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1CCN(c2ccc(CNC(=O)/C=C/c3cccc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C22H24F3N3O/c1-16-9-11-28(12-10-16)20-7-5-18(14-26-20)15-27-21(29)8-6-17-3-2-4-19(13-17)22(23,24)25/h2-8,13-14,16H,9-12,15H2,1H3,(H,27,29)/b8-6+
InChIKeyVBIRPQOQTJAJAP-SOFGYWHQSA-N
MW403.45 g/mol
LogP4.67
Rot. Bonds5

About (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 55747042) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID55747042
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1CCN(c2ccc(CNC(=O)/C=C/c3cccc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C22H24F3N3O/c1-16-9-11-28(12-10-16)20-7-5-18(14-26-20)15-27-21(29)8-6-17-3-2-4-19(13-17)22(23,24)25/h2-8,13-14,16H,9-12,15H2,1H3,(H,27,29)/b8-6+
InChIKeyVBIRPQOQTJAJAP-SOFGYWHQSA-N
XLogP4.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 38772487
(E)-3-(3-chlorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613264
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262
1-(4-hydroxy-2,2-dimethylbutyl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
CID 111504532
dimethyl-(oxan-4-yl)-[[4-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
CID 25269512
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
(E)-N-[[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide iodide
CID 87479388
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119846267
(E)-N-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 51115669
(E)-3-(3-chloro-4-fluorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613271
1-[(3-fluorophenyl)methyl]-1-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
CID 87004078

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 55747042) is (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CC1CCN(c2ccc(CNC(=O)/C=C/c3cccc(C(F)(F)F)c3)cn2)CC1.
What is the InChIKey of (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VBIRPQOQTJAJAP-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-16-9-11-28(12-10-16)20-7-5-18(14-26-20)15-27-21(29)8-6-17-3-2-4-19(13-17)22(23,24)25/h2-8,13-14,16H,9-12,15H2,1H3,(H,27,29)/b8-6+.
What are the key properties of (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 403.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55747042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).