propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C42H48F6N8O6 — CID 126489326

About propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 126489326) has the molecular formula C42H48F6N8O6 and a molecular weight of 874.88 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 126489326
• Molecular Formula: C42H48F6N8O6
• Molecular Weight: 874.88 g/mol
• Exact Mass: 874.36
• IUPAC Name: propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CC(C)OC(=O)/C=C(/C1CCN(CCOc2cc(-c3ncn(/C=C/C(=O)OC(C)C)n3)cc(C(F)(F)F)c2)C1)n1cnc(-c2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C42H48F6N8O6/c1-27(2)61-37(57)8-12-55-25-49-39(51-55)30-17-32(41(43,44)45)21-34(19-30)60-16-14-54-11-7-29(24-54)36(23-38(58)62-28(3)4)56-26-50-40(52-56)31-18-33(42(46,47)48)22-35(20-31)59-15-13-53-9-5-6-10-53/h8,12,17-23,25-29H,5-7,9-11,13-16,24H2,1-4H3/b12-8+,36-23-
• InChIKey: FUXBHAMLWSRFAO-HHQKOYNKSA-N
• XLogP: 7.33
• TPSA: 138.96 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.88
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 126489326) is propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C(/C1CCN(CCOc2cc(-c3ncn(/C=C/C(=O)OC(C)C)n3)cc(C(F)(F)F)c2)C1)n1cnc(-c2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)n1.

What is the InChIKey of propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is FUXBHAMLWSRFAO-HHQKOYNKSA-N. The full InChI is InChI=1S/C42H48F6N8O6/c1-27(2)61-37(57)8-12-55-25-49-39(51-55)30-17-32(41(43,44)45)21-34(19-30)60-16-14-54-11-7-29(24-54)36(23-38(58)62-28(3)4)56-26-50-40(52-56)31-18-33(42(46,47)48)22-35(20-31)59-15-13-53-9-5-6-10-53/h8,12,17-23,25-29H,5-7,9-11,13-16,24H2,1-4H3/b12-8+,36-23-.

What are the key properties of propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 874.88 g/mol, XLogP of 7.33, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-3-[1-[2-[3-[1-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 126489326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).