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

C46H49ClF6N6O4S2 — CID 161117222

IUPAC4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(C(F)(F)F)cc4)cs3)CC2)nc1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O2S.C16H20ClN3OS.C7H5F3O/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;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;8-7(9,10)5-1-3-6(11)4-2-5/h5-6,9-12,14,16,20H,2-4,7-8,13H2,1H3;8-10,12,14H,2-7H2,1H3;1-4,11H
InChIKeyUKMAKHIDFXUTJT-UHFFFAOYSA-N
MW963.51 g/mol
LogP12.95
Rot. Bonds12

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

4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol (PubChem CID 161117222) has the molecular formula C46H49ClF6N6O4S2 and a molecular weight of 963.51 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol
PubChem CID161117222
Molecular FormulaC46H49ClF6N6O4S2
Molecular Weight963.51 g/mol
Exact Mass962.28
IUPAC Name4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol
SMILESCCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(C(F)(F)F)cc4)cs3)CC2)nc1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3N3O2S.C16H20ClN3OS.C7H5F3O/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;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;8-7(9,10)5-1-3-6(11)4-2-5/h5-6,9-12,14,16,20H,2-4,7-8,13H2,1H3;8-10,12,14H,2-7H2,1H3;1-4,11H
InChIKeyUKMAKHIDFXUTJT-UHFFFAOYSA-N
XLogP12.95
TPSA125.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.51
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol?
The IUPAC name of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol (CID 161117222) is 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol?
The canonical SMILES for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol is CCc1cnc(OC2CCC(c3nc(CCl)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(C(F)(F)F)cc4)cs3)CC2)nc1.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol?
The InChIKey is UKMAKHIDFXUTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2S.C16H20ClN3OS.C7H5F3O/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;1-2-11-8-18-16(19-9-11)21-14-5-3-12(4-6-14)15-20-13(7-17)10-22-15;8-7(9,10)5-1-3-6(11)4-2-5/h5-6,9-12,14,16,20H,2-4,7-8,13H2,1H3;8-10,12,14H,2-7H2,1H3;1-4,11H.
What are the key properties of 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol?
4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol has a molecular weight of 963.51 g/mol, XLogP of 12.95, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-1,3-thiazole;2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole;4-(trifluoromethyl)phenol is sourced from PubChem (CID 161117222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).