[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate

C26H27F4N5O5S — CID 164719166

About [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate

[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate (PubChem CID 164719166) has the molecular formula C26H27F4N5O5S and a molecular weight of 597.59 g/mol. Its IUPAC name is [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate.

Molecular Properties

• Compound Name: [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate
• PubChem CID: 164719166
• Molecular Formula: C26H27F4N5O5S
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.17
• IUPAC Name: [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate
• SMILES: CCn1cc(C(OS(C)(=O)=O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1
• InChI: InChI=1S/C26H27F4N5O5S/c1-5-34-14-21(31-33-34)25(40-41(4,36)37)23-13-24(26(28,29)30)32-35(23)22-11-8-18(27)12-20(22)16(2)39-15-17-6-9-19(38-3)10-7-17/h6-14,16,25H,5,15H2,1-4H3/t16-,25?/m1/s1
• InChIKey: MTXKPSJPTQZJOP-ZRTDVJLTSA-N
• XLogP: 4.99
• TPSA: 110.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?

The IUPAC name of [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate (CID 164719166) is [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate.

What is the SMILES notation for [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?

The canonical SMILES for [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate is CCn1cc(C(OS(C)(=O)=O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.

What is the InChIKey of [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?

The InChIKey is MTXKPSJPTQZJOP-ZRTDVJLTSA-N. The full InChI is InChI=1S/C26H27F4N5O5S/c1-5-34-14-21(31-33-34)25(40-41(4,36)37)23-13-24(26(28,29)30)32-35(23)22-11-8-18(27)12-20(22)16(2)39-15-17-6-9-19(38-3)10-7-17/h6-14,16,25H,5,15H2,1-4H3/t16-,25?/m1/s1.

What are the key properties of [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?

[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate has a molecular weight of 597.59 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate is sourced from PubChem (CID 164719166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).