2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

C23H24F3N3O2S — CID 66777350

IUPAC2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESCCc1cnc(OC2CCC(c3nc(COc4ccc(C(F)(F)F)cc4)cs3)CC2)nc1
InChIInChI=1S/C23H24F3N3O2S/c1-2-15-11-27-22(28-12-15)31-20-7-3-16(4-8-20)21-29-18(14-32-21)13-30-19-9-5-17(6-10-19)23(24,25)26/h5-6,9-12,14,16,20H,2-4,7-8,13H2,1H3
InChIKeyNZQGIKUHOYGWCL-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.20
Rot. Bonds7

About 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole

2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (PubChem CID 66777350) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
PubChem CID66777350
Molecular FormulaC23H24F3N3O2S
Molecular Weight463.53 g/mol
Exact Mass463.15
IUPAC Name2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
SMILESCCc1cnc(OC2CCC(c3nc(COc4ccc(C(F)(F)F)cc4)cs3)CC2)nc1
InChIInChI=1S/C23H24F3N3O2S/c1-2-15-11-27-22(28-12-15)31-20-7-3-16(4-8-20)21-29-18(14-32-21)13-30-19-9-5-17(6-10-19)23(24,25)26/h5-6,9-12,14,16,20H,2-4,7-8,13H2,1H3
InChIKeyNZQGIKUHOYGWCL-UHFFFAOYSA-N
XLogP6.20
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole (CID 66777350) is 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is CCc1cnc(OC2CCC(c3nc(COc4ccc(C(F)(F)F)cc4)cs3)CC2)nc1.
What is the InChIKey of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is NZQGIKUHOYGWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-2-15-11-27-22(28-12-15)31-20-7-3-16(4-8-20)21-29-18(14-32-21)13-30-19-9-5-17(6-10-19)23(24,25)26/h5-6,9-12,14,16,20H,2-4,7-8,13H2,1H3.
What are the key properties of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole?
2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 463.53 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 66777350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).