2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid

C19H21F3N2O3S — CID 67380642

IUPAC2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCOc2ccc(C(F)(F)F)cc2)CC1Cc1cncs1
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)14-1-3-16(4-2-14)27-8-6-13-5-7-24(18(25)26)15(9-13)10-17-11-23-12-28-17/h1-4,11-13,15H,5-10H2,(H,25,26)
InChIKeyDWARNMYWGLVGJG-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.93
Rot. Bonds6

About 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid

2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 67380642) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid
PubChem CID67380642
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCOc2ccc(C(F)(F)F)cc2)CC1Cc1cncs1
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)14-1-3-16(4-2-14)27-8-6-13-5-7-24(18(25)26)15(9-13)10-17-11-23-12-28-17/h1-4,11-13,15H,5-10H2,(H,25,26)
InChIKeyDWARNMYWGLVGJG-UHFFFAOYSA-N
XLogP4.93
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid (CID 67380642) is 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CCOc2ccc(C(F)(F)F)cc2)CC1Cc1cncs1.
What is the InChIKey of 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is DWARNMYWGLVGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c20-19(21,22)14-1-3-16(4-2-14)27-8-6-13-5-7-24(18(25)26)15(9-13)10-17-11-23-12-28-17/h1-4,11-13,15H,5-10H2,(H,25,26).
What are the key properties of 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid?
2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 414.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-ylmethyl)-4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67380642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).