propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C20H21F3N4O3 — CID 66996347

IUPACpropan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(C(=O)N3CCCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H21F3N4O3/c1-13(2)30-17(28)5-8-27-12-24-18(25-27)14-9-15(11-16(10-14)20(21,22)23)19(29)26-6-3-4-7-26/h5,8-13H,3-4,6-7H2,1-2H3
InChIKeyUNIAAMYKPOKAQQ-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.62
Rot. Bonds5

About propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66996347) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66996347
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Namepropan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=Cn1cnc(-c2cc(C(=O)N3CCCC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H21F3N4O3/c1-13(2)30-17(28)5-8-27-12-24-18(25-27)14-9-15(11-16(10-14)20(21,22)23)19(29)26-6-3-4-7-26/h5,8-13H,3-4,6-7H2,1-2H3
InChIKeyUNIAAMYKPOKAQQ-UHFFFAOYSA-N
XLogP3.62
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66996347) is propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)C=Cn1cnc(-c2cc(C(=O)N3CCCC3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is UNIAAMYKPOKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-13(2)30-17(28)5-8-27-12-24-18(25-27)14-9-15(11-16(10-14)20(21,22)23)19(29)26-6-3-4-7-26/h5,8-13H,3-4,6-7H2,1-2H3.
What are the key properties of propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 422.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66996347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).