3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid

C18H19F3N2O3S — CID 121397693

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid
SMILESCc1cnc(-c2cc(OC3CCN(CC(F)(F)F)CC3)cc(C(=O)O)c2)s1
InChIInChI=1S/C18H19F3N2O3S/c1-11-9-22-16(27-11)12-6-13(17(24)25)8-15(7-12)26-14-2-4-23(5-3-14)10-18(19,20)21/h6-9,14H,2-5,10H2,1H3,(H,24,25)
InChIKeyRHGZWUCIKKSMIO-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.22
Rot. Bonds5

About 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid

3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid (PubChem CID 121397693) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid
PubChem CID121397693
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid
SMILESCc1cnc(-c2cc(OC3CCN(CC(F)(F)F)CC3)cc(C(=O)O)c2)s1
InChIInChI=1S/C18H19F3N2O3S/c1-11-9-22-16(27-11)12-6-13(17(24)25)8-15(7-12)26-14-2-4-23(5-3-14)10-18(19,20)21/h6-9,14H,2-5,10H2,1H3,(H,24,25)
InChIKeyRHGZWUCIKKSMIO-UHFFFAOYSA-N
XLogP4.22
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid (CID 121397693) is 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid is Cc1cnc(-c2cc(OC3CCN(CC(F)(F)F)CC3)cc(C(=O)O)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid?
The InChIKey is RHGZWUCIKKSMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-11-9-22-16(27-11)12-6-13(17(24)25)8-15(7-12)26-14-2-4-23(5-3-14)10-18(19,20)21/h6-9,14H,2-5,10H2,1H3,(H,24,25).
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid?
3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid has a molecular weight of 400.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 121397693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).