4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid

C17H17F3N2O2S — CID 122034995

IUPAC4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3nc(C(F)(F)F)cs3)CC2)cc1
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)14-10-25-15(21-14)12-5-7-22(8-6-12)9-11-1-3-13(4-2-11)16(23)24/h1-4,10,12H,5-9H2,(H,23,24)
InChIKeyGKWJNNZZDIXHGY-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.24
Rot. Bonds4

About 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122034995) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID122034995
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3nc(C(F)(F)F)cs3)CC2)cc1
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)14-10-25-15(21-14)12-5-7-22(8-6-12)9-11-1-3-13(4-2-11)16(23)24/h1-4,10,12H,5-9H2,(H,23,24)
InChIKeyGKWJNNZZDIXHGY-UHFFFAOYSA-N
XLogP4.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 654980
4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
4-(4-(3-(Trifluoromethyl)phenyl)-2-thiazolyl)benzoic acid
CID 1483724
4-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152348
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic Acid
CID 2353244
4-(1,3-Thiazol-4-yl)benzoic acid
CID 43314757
4-(2-Methyl-thiazol-4-yl)-benzoic acid hydrobromide
CID 6603383
2-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 153365674
4-[4-(Chloromethyl)-1,3-thiazol-2-yl]benzoic acid
CID 16777305
4-(4-Methyl-1,3-thiazol-2-yl)benzoic acid
CID 28343040
4-[({[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]acetyl}amino)methyl]benzoic acid
CID 29135440
4-({4-[2-Fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}methyl)benzoic acid
CID 44232533

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid (CID 122034995) is 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(c3nc(C(F)(F)F)cs3)CC2)cc1.
What is the InChIKey of 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is GKWJNNZZDIXHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c18-17(19,20)14-10-25-15(21-14)12-5-7-22(8-6-12)9-11-1-3-13(4-2-11)16(23)24/h1-4,10,12H,5-9H2,(H,23,24).
What are the key properties of 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 370.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122034995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).