4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C18H20F4N2O2S — CID 154885158

IUPAC4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CC2CCN(Cc3cscn3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN2S.C2HF3O2/c17-15-3-1-13(2-4-15)9-14-5-7-19(8-6-14)10-16-11-20-12-18-16;3-2(4,5)1(6)7/h1-4,11-12,14H,5-10H2;(H,6,7)
InChIKeyQAMRFEPPRHXPRL-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.37
Rot. Bonds4

About 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 154885158) has the molecular formula C18H20F4N2O2S and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID154885158
Molecular FormulaC18H20F4N2O2S
Molecular Weight404.43 g/mol
Exact Mass404.12
IUPAC Name4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CC2CCN(Cc3cscn3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN2S.C2HF3O2/c17-15-3-1-13(2-4-15)9-14-5-7-19(8-6-14)10-16-11-20-12-18-16;3-2(4,5)1(6)7/h1-4,11-12,14H,5-10H2;(H,6,7)
InChIKeyQAMRFEPPRHXPRL-UHFFFAOYSA-N
XLogP4.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[9-[(4-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745804
4-(4-Fluorobenzyl)-1-(1,3-thiazol-4-ylmethyl)piperidine
CID 28730309
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
4-[[4-[[4-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 45856928
4-[[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 53554921
1-(1,3-Thiazol-4-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 56896035
(4-Benzylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038262
4-[(4-Benzylpiperidin-1-yl)methyl]-1,3-thiazole
CID 28238719
3-[2-(2,4-Difluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine
CID 45217926
3-[2-(2-Fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine
CID 45240887
1-(1,3-Thiazol-4-ylcarbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 56867333

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 154885158) is 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Fc1ccc(CC2CCN(Cc3cscn3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is QAMRFEPPRHXPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S.C2HF3O2/c17-15-3-1-13(2-4-15)9-14-5-7-19(8-6-14)10-16-11-20-12-18-16;3-2(4,5)1(6)7/h1-4,11-12,14H,5-10H2;(H,6,7).
What are the key properties of 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).