3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C17H11F3N2O2 — CID 138977033

IUPAC3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESO=C([O-])c1[nH]c(C(F)(F)F)c(-[n+]2ccccc2)c1-c1ccccc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)15-14(22-9-5-2-6-10-22)12(13(21-15)16(23)24)11-7-3-1-4-8-11/h1-10,21H
InChIKeyXDKXKJTWIPNQJT-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.34
Rot. Bonds3

About 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 138977033) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID138977033
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESO=C([O-])c1[nH]c(C(F)(F)F)c(-[n+]2ccccc2)c1-c1ccccc1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)15-14(22-9-5-2-6-10-22)12(13(21-15)16(23)24)11-7-3-1-4-8-11/h1-10,21H
InChIKeyXDKXKJTWIPNQJT-UHFFFAOYSA-N
XLogP2.34
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 138977033) is 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is O=C([O-])c1[nH]c(C(F)(F)F)c(-[n+]2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is XDKXKJTWIPNQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)15-14(22-9-5-2-6-10-22)12(13(21-15)16(23)24)11-7-3-1-4-8-11/h1-10,21H.
What are the key properties of 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 138977033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).