4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole

C18H21F3N2S — CID 56896035

IUPAC4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)c1ccccc1CCC1CCCN(Cc2cscn2)C1
InChIInChI=1S/C18H21F3N2S/c19-18(20,21)17-6-2-1-5-15(17)8-7-14-4-3-9-23(10-14)11-16-12-24-13-22-16/h1-2,5-6,12-14H,3-4,7-11H2
InChIKeyPCCGLBNKQYFKFC-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.01
Rot. Bonds5

About 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole

4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 56896035) has the molecular formula C18H21F3N2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID56896035
Molecular FormulaC18H21F3N2S
Molecular Weight354.44 g/mol
Exact Mass354.14
IUPAC Name4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)c1ccccc1CCC1CCCN(Cc2cscn2)C1
InChIInChI=1S/C18H21F3N2S/c19-18(20,21)17-6-2-1-5-15(17)8-7-14-4-3-9-23(10-14)11-16-12-24-13-22-16/h1-2,5-6,12-14H,3-4,7-11H2
InChIKeyPCCGLBNKQYFKFC-UHFFFAOYSA-N
XLogP5.01
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Phenyl-1,3-thiazol-2-yl)methyl]piperidine
CID 236968
4-[(2-Cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole
CID 72916326
4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propyl-1,3-thiazole
CID 95338888
4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-2-propan-2-yl-1,3-thiazole
CID 95339542
N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-(1,3-thiazol-4-ylmethyl)butane-1,4-diamine
CID 135314316
Piperazine, 1-(2-(4-methyl-5-thiazolyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-, monohydrochloride
CID 3021508
4-(4-Fluorobenzyl)-1-(1,3-thiazol-2-ylmethyl)piperidine
CID 28078617
4-(4-Fluorobenzyl)-1-(1,3-thiazol-4-ylmethyl)piperidine
CID 28730309
4-(2-Fluorobenzyl)-1-(1,3-thiazol-2-ylmethyl)piperidine
CID 29057023
4-[[4-[(2-Fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 29151950
3-[2-(3-Fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine
CID 45212177
3-[2-(3,4-Difluorophenyl)ethyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
CID 45241028

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole (CID 56896035) is 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole is FC(F)(F)c1ccccc1CCC1CCCN(Cc2cscn2)C1.
What is the InChIKey of 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is PCCGLBNKQYFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2S/c19-18(20,21)17-6-2-1-5-15(17)8-7-14-4-3-9-23(10-14)11-16-12-24-13-22-16/h1-2,5-6,12-14H,3-4,7-11H2.
What are the key properties of 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole?
4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 354.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 56896035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).