methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate

C17H18F3N3O3S — CID 46880803

IUPACmethyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate
SMILESCOC(=O)Nc1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C17H18F3N3O3S/c1-25-16(24)22-14-10-21-15(27-14)23-8-6-11(7-9-23)26-13-5-3-2-4-12(13)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H,22,24)
InChIKeySLWPPOJXOVDYRG-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.39
Rot. Bonds4

About methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate

methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate (PubChem CID 46880803) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate
PubChem CID46880803
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Namemethyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate
SMILESCOC(=O)Nc1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C17H18F3N3O3S/c1-25-16(24)22-14-10-21-15(27-14)23-8-6-11(7-9-23)26-13-5-3-2-4-12(13)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H,22,24)
InChIKeySLWPPOJXOVDYRG-UHFFFAOYSA-N
XLogP4.39
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate?
The IUPAC name of methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate (CID 46880803) is methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate is COC(=O)Nc1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate?
The InChIKey is SLWPPOJXOVDYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-25-16(24)22-14-10-21-15(27-14)23-8-6-11(7-9-23)26-13-5-3-2-4-12(13)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H,22,24).
What are the key properties of methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate?
methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate has a molecular weight of 401.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 46880803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).