N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide

C18H13F3N2O2 — CID 91248950

IUPACN-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide
SMILESO=C(c1cc[nH]c1)N(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-6-8-16(9-7-14)25-23(15-4-2-1-3-5-15)17(24)13-10-11-22-12-13/h1-12,22H
InChIKeyIAXYPFVMSMCIEJ-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.67
Rot. Bonds4

About N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide

N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide (PubChem CID 91248950) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide
PubChem CID91248950
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC NameN-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide
SMILESO=C(c1cc[nH]c1)N(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)14-6-8-16(9-7-14)25-23(15-4-2-1-3-5-15)17(24)13-10-11-22-12-13/h1-12,22H
InChIKeyIAXYPFVMSMCIEJ-UHFFFAOYSA-N
XLogP4.67
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide (CID 91248950) is N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide is O=C(c1cc[nH]c1)N(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide?
The InChIKey is IAXYPFVMSMCIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)14-6-8-16(9-7-14)25-23(15-4-2-1-3-5-15)17(24)13-10-11-22-12-13/h1-12,22H.
What are the key properties of N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide?
N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide has a molecular weight of 346.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(trifluoromethyl)phenoxy]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 91248950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).