propan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C21H25F3N4O3 — CID 53386184

IUPACpropan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H25F3N4O3/c1-15(2)31-19(29)5-8-28-14-25-20(26-28)16-11-17(21(22,23)24)13-18(12-16)30-10-9-27-6-3-4-7-27/h5,8,11-15H,3-4,6-7,9-10H2,1-2H3/b8-5+
InChIKeySYKGZNSAXPOGIB-VMPITWQZSA-N
MW438.45 g/mol
LogP3.86
Rot. Bonds8

About propan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386184) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386184
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Namepropan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H25F3N4O3/c1-15(2)31-19(29)5-8-28-14-25-20(26-28)16-11-17(21(22,23)24)13-18(12-16)30-10-9-27-6-3-4-7-27/h5,8,11-15H,3-4,6-7,9-10H2,1-2H3/b8-5+
InChIKeySYKGZNSAXPOGIB-VMPITWQZSA-N
XLogP3.86
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-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 (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386184) is propan-2-yl (E)-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 (E)-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 (E)-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/n1cnc(-c2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is SYKGZNSAXPOGIB-VMPITWQZSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-15(2)31-19(29)5-8-28-14-25-20(26-28)16-11-17(21(22,23)24)13-18(12-16)30-10-9-27-6-3-4-7-27/h5,8,11-15H,3-4,6-7,9-10H2,1-2H3/b8-5+.
What are the key properties of propan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 438.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).