2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol

C26H25Cl3F3N3O3 — CID 168874080

About 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol

2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol (PubChem CID 168874080) has the molecular formula C26H25Cl3F3N3O3 and a molecular weight of 590.86 g/mol. Its IUPAC name is 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol
• PubChem CID: 168874080
• Molecular Formula: C26H25Cl3F3N3O3
• Molecular Weight: 590.86 g/mol
• Exact Mass: 589.09
• IUPAC Name: 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol
• SMILES: CC(C)(c1ccc(OCc2ccnc(C3(O)CC(C(F)(F)F)N3)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
• InChI: InChI=1S/C26H25Cl3F3N3O3/c1-24(2,16-11-19(28)22(20(29)12-16)37-10-8-27)15-3-5-18(6-4-15)38-14-17-7-9-33-23(34-17)25(36)13-21(35-25)26(30,31)32/h3-7,9,11-12,21,35-36H,8,10,13-14H2,1-2H3
• InChIKey: OAOWEOYAHLDYOH-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 76.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.86
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol?

The IUPAC name of 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol (CID 168874080) is 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol.

What is the SMILES notation for 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol?

The canonical SMILES for 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol is CC(C)(c1ccc(OCc2ccnc(C3(O)CC(C(F)(F)F)N3)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1.

What is the InChIKey of 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol?

The InChIKey is OAOWEOYAHLDYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl3F3N3O3/c1-24(2,16-11-19(28)22(20(29)12-16)37-10-8-27)15-3-5-18(6-4-15)38-14-17-7-9-33-23(34-17)25(36)13-21(35-25)26(30,31)32/h3-7,9,11-12,21,35-36H,8,10,13-14H2,1-2H3.

What are the key properties of 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol?

2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol has a molecular weight of 590.86 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-(trifluoromethyl)azetidin-2-ol is sourced from PubChem (CID 168874080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).