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

C19H21F3N2O3S — CID 53327466

IUPAC1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1cscn1)N1CCC(CCOc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)15-1-3-17(4-2-15)26-10-7-14-5-8-24(9-6-14)18(25)27-11-16-12-28-13-23-16/h1-4,12-14H,5-11H2
InChIKeyOHXMCVXDUMIKPH-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.98
Rot. Bonds6

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

1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 53327466) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID53327466
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1cscn1)N1CCC(CCOc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)15-1-3-17(4-2-15)26-10-7-14-5-8-24(9-6-14)18(25)27-11-16-12-28-13-23-16/h1-4,12-14H,5-11H2
InChIKeyOHXMCVXDUMIKPH-UHFFFAOYSA-N
XLogP4.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate (CID 53327466) is 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate is O=C(OCc1cscn1)N1CCC(CCOc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is OHXMCVXDUMIKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c20-19(21,22)15-1-3-17(4-2-15)26-10-7-14-5-8-24(9-6-14)18(25)27-11-16-12-28-13-23-16/h1-4,12-14H,5-11H2.
What are the key properties of 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 53327466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).