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

C38H43ClF3N7O7 — CID 123365288

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

propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate (PubChem CID 123365288) has the molecular formula C38H43ClF3N7O7 and a molecular weight of 802.25 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate
• PubChem CID: 123365288
• Molecular Formula: C38H43ClF3N7O7
• Molecular Weight: 802.25 g/mol
• Exact Mass: 801.29
• IUPAC Name: propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate
• SMILES: COCCOc1cc(Cl)cc(-c2ncn(C(=CC(=O)OC(C)C)C3CCN(CCOc4cc(-c5ncn(C=CC(=O)OC(C)C)n5)cc(C(F)(F)F)c4)C3)n2)c1
• InChI: InChI=1S/C38H43ClF3N7O7/c1-24(2)55-34(50)7-9-48-22-43-36(45-48)27-14-29(38(40,41)42)18-31(16-27)53-11-10-47-8-6-26(21-47)33(20-35(51)56-25(3)4)49-23-44-37(46-49)28-15-30(39)19-32(17-28)54-13-12-52-5/h7,9,14-20,22-26H,6,8,10-13,21H2,1-5H3
• InChIKey: YNKPWOFYQDCJFG-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 144.95 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.25
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate (CID 123365288) is propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate.

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

The canonical SMILES for propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate is COCCOc1cc(Cl)cc(-c2ncn(C(=CC(=O)OC(C)C)C3CCN(CCOc4cc(-c5ncn(C=CC(=O)OC(C)C)n5)cc(C(F)(F)F)c4)C3)n2)c1.

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

The InChIKey is YNKPWOFYQDCJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClF3N7O7/c1-24(2)55-34(50)7-9-48-22-43-36(45-48)27-14-29(38(40,41)42)18-31(16-27)53-11-10-47-8-6-26(21-47)33(20-35(51)56-25(3)4)49-23-44-37(46-49)28-15-30(39)19-32(17-28)54-13-12-52-5/h7,9,14-20,22-26H,6,8,10-13,21H2,1-5H3.

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

propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate has a molecular weight of 802.25 g/mol, XLogP of 6.52, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[3-chloro-5-(2-methoxyethoxy)phenyl]-1,2,4-triazol-1-yl]-3-[1-[2-[3-[1-(3-oxo-3-propan-2-yloxyprop-1-enyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenoxy]ethyl]pyrrolidin-3-yl]prop-2-enoate is sourced from PubChem (CID 123365288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).