2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone

C21H22F3NO2S — CID 67315412

IUPAC2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCc1ccc(CCC2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C21H22F3NO2S/c1-14-2-4-15(5-3-14)6-7-16-10-12-25(13-11-16)20(27)18-9-8-17(28-18)19(26)21(22,23)24/h2-5,8-9,16H,6-7,10-13H2,1H3
InChIKeyODQOLNJSTKCHET-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.29
Rot. Bonds5

About 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 67315412) has the molecular formula C21H22F3NO2S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID67315412
Molecular FormulaC21H22F3NO2S
Molecular Weight409.47 g/mol
Exact Mass409.13
IUPAC Name2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCc1ccc(CCC2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C21H22F3NO2S/c1-14-2-4-15(5-3-14)6-7-16-10-12-25(13-11-16)20(27)18-9-8-17(28-18)19(26)21(22,23)24/h2-5,8-9,16H,6-7,10-13H2,1H3
InChIKeyODQOLNJSTKCHET-UHFFFAOYSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 18209373
1-[5-(4-cyclopropylpiperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
CID 87353169
2,2,2-trifluoro-1-[5-[3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 69184024
[(1R,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928091
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
[(1S,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928092
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 107903147
(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]methylurea
CID 25492389
2,2,2-trifluoro-1-[5-(2-methylpiperidine-1-carbonyl)thiophen-2-yl]ethanone
CID 91232807
2-(4-aminophenyl)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 119698261
6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 24567111

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone (CID 67315412) is 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone is Cc1ccc(CCC2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is ODQOLNJSTKCHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2S/c1-14-2-4-15(5-3-14)6-7-16-10-12-25(13-11-16)20(27)18-9-8-17(28-18)19(26)21(22,23)24/h2-5,8-9,16H,6-7,10-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 409.47 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 67315412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).