2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide

C19H24F3N3O3S — CID 166396667

IUPAC2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide
SMILESC/C(=C\c1cccs1)C(=O)N1CCC(C)C(CNC(=O)CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C19H24F3N3O3S/c1-12-5-6-25(17(27)13(2)8-15-4-3-7-29-15)11-14(12)9-23-16(26)10-24-18(28)19(20,21)22/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,23,26)(H,24,28)/b13-8+
InChIKeyWBJMOAZNIYEVBQ-MDWZMJQESA-N
MW431.48 g/mol
LogP2.43
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide

2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide (PubChem CID 166396667) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide
PubChem CID166396667
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide
SMILESC/C(=C\c1cccs1)C(=O)N1CCC(C)C(CNC(=O)CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C19H24F3N3O3S/c1-12-5-6-25(17(27)13(2)8-15-4-3-7-29-15)11-14(12)9-23-16(26)10-24-18(28)19(20,21)22/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,23,26)(H,24,28)/b13-8+
InChIKeyWBJMOAZNIYEVBQ-MDWZMJQESA-N
XLogP2.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide (CID 166396667) is 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide is C/C(=C\c1cccs1)C(=O)N1CCC(C)C(CNC(=O)CNC(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide?
The InChIKey is WBJMOAZNIYEVBQ-MDWZMJQESA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-12-5-6-25(17(27)13(2)8-15-4-3-7-29-15)11-14(12)9-23-16(26)10-24-18(28)19(20,21)22/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,23,26)(H,24,28)/b13-8+.
What are the key properties of 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide?
2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide has a molecular weight of 431.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 166396667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).