1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol

C17H16F3N3O2 — CID 91214260

IUPAC1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol
SMILESOc1c(-c2ccccc2)c(C(F)(F)F)n(CCCn2ccnc2)c1O
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)15-13(12-5-2-1-3-6-12)14(24)16(25)23(15)9-4-8-22-10-7-21-11-22/h1-3,5-7,10-11,24-25H,4,8-9H2
InChIKeyPVVIHXGCNGXAIE-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.87
Rot. Bonds5

About 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol

1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol (PubChem CID 91214260) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol
PubChem CID91214260
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol
SMILESOc1c(-c2ccccc2)c(C(F)(F)F)n(CCCn2ccnc2)c1O
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)15-13(12-5-2-1-3-6-12)14(24)16(25)23(15)9-4-8-22-10-7-21-11-22/h1-3,5-7,10-11,24-25H,4,8-9H2
InChIKeyPVVIHXGCNGXAIE-UHFFFAOYSA-N
XLogP3.87
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol (CID 91214260) is 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol is Oc1c(-c2ccccc2)c(C(F)(F)F)n(CCCn2ccnc2)c1O.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol?
The InChIKey is PVVIHXGCNGXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)15-13(12-5-2-1-3-6-12)14(24)16(25)23(15)9-4-8-22-10-7-21-11-22/h1-3,5-7,10-11,24-25H,4,8-9H2.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol?
1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol has a molecular weight of 351.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(trifluoromethyl)pyrrole-2,3-diol is sourced from PubChem (CID 91214260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).