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

C18H21F3N2O2 — CID 108932915

IUPAC2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESCc1ccc(/C=C/C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H21F3N2O2/c1-13-2-4-14(5-3-13)6-7-16(24)23-10-8-15(9-11-23)12-22-17(25)18(19,20)21/h2-7,15H,8-12H2,1H3,(H,22,25)/b7-6+
InChIKeyIKSYRSLMAAUMDS-VOTSOKGWSA-N
MW354.37 g/mol
LogP2.93
Rot. Bonds4

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

2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide (PubChem CID 108932915) 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-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
PubChem CID108932915
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
SMILESCc1ccc(/C=C/C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C18H21F3N2O2/c1-13-2-4-14(5-3-13)6-7-16(24)23-10-8-15(9-11-23)12-22-17(25)18(19,20)21/h2-7,15H,8-12H2,1H3,(H,22,25)/b7-6+
InChIKeyIKSYRSLMAAUMDS-VOTSOKGWSA-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

2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932919
2,2,2-trifluoro-N-[[1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932905
N-[[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932911
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
2,2,2-trifluoro-N-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932658
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
(E)-3-(4-methylphenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 90244607
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
2-(4-methylphenyl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]acetamide
CID 71866670
ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930235

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide (CID 108932915) is 2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide is Cc1ccc(/C=C/C(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is IKSYRSLMAAUMDS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-13-2-4-14(5-3-13)6-7-16(24)23-10-8-15(9-11-23)12-22-17(25)18(19,20)21/h2-7,15H,8-12H2,1H3,(H,22,25)/b7-6+.
What are the key properties of 2,2,2-trifluoro-N-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-[(E)-3-(4-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-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 108932915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).