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

C18H21F3N2O2 — CID 108932905

IUPAC2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESCc1cccc(/C=C/C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C18H21F3N2O2/c1-13-3-2-4-14(11-13)5-6-16(24)23-9-7-15(8-10-23)12-22-17(25)18(19,20)21/h2-6,11,15H,7-10,12H2,1H3,(H,22,25)/b6-5+
InChIKeyZEXZTIWSMHGTBV-AATRIKPKSA-N
MW354.37 g/mol
LogP2.93
Rot. Bonds4

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

2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide (PubChem CID 108932905) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
PubChem CID108932905
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESCc1cccc(/C=C/C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C18H21F3N2O2/c1-13-3-2-4-14(11-13)5-6-16(24)23-9-7-15(8-10-23)12-22-17(25)18(19,20)21/h2-6,11,15H,7-10,12H2,1H3,(H,22,25)/b6-5+
InChIKeyZEXZTIWSMHGTBV-AATRIKPKSA-N
XLogP2.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.93
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

N-[[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932911
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-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932919
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
2,2,2-trifluoro-N-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932658
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide (CID 108932905) is 2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide is Cc1cccc(/C=C/C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is ZEXZTIWSMHGTBV-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-13-3-2-4-14(11-13)5-6-16(24)23-9-7-15(8-10-23)12-22-17(25)18(19,20)21/h2-6,11,15H,7-10,12H2,1H3,(H,22,25)/b6-5+.
What are the key properties of 2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 354.37 g/mol, XLogP of 2.93, 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-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 108932905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).