2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide

C16H25F3N2O2 — CID 108932955

IUPAC2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESC/C(=C\C(=O)N1CCC(CNC(=O)C(F)(F)F)CC1)C(C)(C)C
InChIInChI=1S/C16H25F3N2O2/c1-11(15(2,3)4)9-13(22)21-7-5-12(6-8-21)10-20-14(23)16(17,18)19/h9,12H,5-8,10H2,1-4H3,(H,20,23)/b11-9+
InChIKeyXOMQQISBBMFXDB-PKNBQFBNSA-N
MW334.38 g/mol
LogP2.90
Rot. Bonds3

About 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide

2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide (PubChem CID 108932955) has the molecular formula C16H25F3N2O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide
PubChem CID108932955
Molecular FormulaC16H25F3N2O2
Molecular Weight334.38 g/mol
Exact Mass334.19
IUPAC Name2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESC/C(=C\C(=O)N1CCC(CNC(=O)C(F)(F)F)CC1)C(C)(C)C
InChIInChI=1S/C16H25F3N2O2/c1-11(15(2,3)4)9-13(22)21-7-5-12(6-8-21)10-20-14(23)16(17,18)19/h9,12H,5-8,10H2,1-4H3,(H,20,23)/b11-9+
InChIKeyXOMQQISBBMFXDB-PKNBQFBNSA-N
XLogP2.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide (CID 108932955) is 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide is C/C(=C\C(=O)N1CCC(CNC(=O)C(F)(F)F)CC1)C(C)(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is XOMQQISBBMFXDB-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H25F3N2O2/c1-11(15(2,3)4)9-13(22)21-7-5-12(6-8-21)10-20-14(23)16(17,18)19/h9,12H,5-8,10H2,1-4H3,(H,20,23)/b11-9+.
What are the key properties of 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 334.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-[(E)-3,4,4-trimethylpent-2-enoyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 108932955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).