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

C17H18F4N2O2 — CID 108932919

IUPAC2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H18F4N2O2/c18-14-4-1-12(2-5-14)3-6-15(24)23-9-7-13(8-10-23)11-22-16(25)17(19,20)21/h1-6,13H,7-11H2,(H,22,25)/b6-3+
InChIKeyMTKKXIWDYVTZQM-ZZXKWVIFSA-N
MW358.34 g/mol
LogP2.76
Rot. Bonds4

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

2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide (PubChem CID 108932919) has the molecular formula C17H18F4N2O2 and a molecular weight of 358.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
PubChem CID108932919
Molecular FormulaC17H18F4N2O2
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H18F4N2O2/c18-14-4-1-12(2-5-14)3-6-15(24)23-9-7-13(8-10-23)11-22-16(25)17(19,20)21/h1-6,13H,7-11H2,(H,22,25)/b6-3+
InChIKeyMTKKXIWDYVTZQM-ZZXKWVIFSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.76
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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Related Compounds

2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932915
2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932905
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
N-[[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932911
ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930235
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
2,2,2-trifluoro-N-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932658
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide (CID 108932919) is 2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide is O=C(/C=C/c1ccc(F)cc1)N1CCC(CNC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is MTKKXIWDYVTZQM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H18F4N2O2/c18-14-4-1-12(2-5-14)3-6-15(24)23-9-7-13(8-10-23)11-22-16(25)17(19,20)21/h1-6,13H,7-11H2,(H,22,25)/b6-3+.
What are the key properties of 2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 358.34 g/mol, XLogP of 2.76, 4 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-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 108932919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).