[4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate

C20H18F3N3O4 — CID 91591279

IUPAC[4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate
SMILESNCc1c(CN)c(O)n(-c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1O
InChIInChI=1S/C20H18F3N3O4/c21-20(22,23)12-3-1-11(2-4-12)19(29)30-14-7-5-13(6-8-14)26-17(27)15(9-24)16(10-25)18(26)28/h1-8,27-28H,9-10,24-25H2
InChIKeyUWAJYCKCJOTKHR-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.04
Rot. Bonds5

About [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate

[4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 91591279) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate
PubChem CID91591279
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name[4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate
SMILESNCc1c(CN)c(O)n(-c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1O
InChIInChI=1S/C20H18F3N3O4/c21-20(22,23)12-3-1-11(2-4-12)19(29)30-14-7-5-13(6-8-14)26-17(27)15(9-24)16(10-25)18(26)28/h1-8,27-28H,9-10,24-25H2
InChIKeyUWAJYCKCJOTKHR-UHFFFAOYSA-N
XLogP3.04
TPSA123.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate (CID 91591279) is [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate is NCc1c(CN)c(O)n(-c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1O.
What is the InChIKey of [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is UWAJYCKCJOTKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c21-20(22,23)12-3-1-11(2-4-12)19(29)30-14-7-5-13(6-8-14)26-17(27)15(9-24)16(10-25)18(26)28/h1-8,27-28H,9-10,24-25H2.
What are the key properties of [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate?
[4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 421.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-bis(aminomethyl)-2,5-dihydroxypyrrol-1-yl]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91591279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).