[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone

C28H25ClF8N4O3Si — CID 154483722

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone (PubChem CID 154483722) has the molecular formula C28H25ClF8N4O3Si and a molecular weight of 681.06 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone
• PubChem CID: 154483722
• Molecular Formula: C28H25ClF8N4O3Si
• Molecular Weight: 681.06 g/mol
• Exact Mass: 680.13
• IUPAC Name: [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone
• SMILES: CC(C)(C)[SiH2]OC(C)(C)c1onc(-c2c(F)cccc2F)c1C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl
• InChI: InChI=1S/C28H25ClF8N4O3Si/c1-25(2,3)45-44-26(4,5)23-19(20(39-43-23)18-16(30)7-6-8-17(18)31)22(42)21-24(29)41(40-38-21)12-13-9-14(27(32,33)34)11-15(10-13)28(35,36)37/h6-11H,12,45H2,1-5H3
• InChIKey: COAYBFJTMJSZBC-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.06
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone?

The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone (CID 154483722) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone.

What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone?

The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone is CC(C)(C)[SiH2]OC(C)(C)c1onc(-c2c(F)cccc2F)c1C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl.

What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone?

The InChIKey is COAYBFJTMJSZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF8N4O3Si/c1-25(2,3)45-44-26(4,5)23-19(20(39-43-23)18-16(30)7-6-8-17(18)31)22(42)21-24(29)41(40-38-21)12-13-9-14(27(32,33)34)11-15(10-13)28(35,36)37/h6-11H,12,45H2,1-5H3.

What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone?

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone has a molecular weight of 681.06 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 154483722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).