3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide

C21H19F3N2O2 — CID 55492862

IUPAC3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)15-28-14-17-8-6-16(7-9-17)13-25-20(27)18-4-3-5-19(12-18)26-10-1-2-11-26/h1-12H,13-15H2,(H,25,27)
InChIKeyCTPGUMFAWPOIFM-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.49
Rot. Bonds7

About 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide

3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide (PubChem CID 55492862) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
PubChem CID55492862
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C21H19F3N2O2/c22-21(23,24)15-28-14-17-8-6-16(7-9-17)13-25-20(27)18-4-3-5-19(12-18)26-10-1-2-11-26/h1-12H,13-15H2,(H,25,27)
InChIKeyCTPGUMFAWPOIFM-UHFFFAOYSA-N
XLogP4.49
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide (CID 55492862) is 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cccc(-n2cccc2)c1.
What is the InChIKey of 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The InChIKey is CTPGUMFAWPOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c22-21(23,24)15-28-14-17-8-6-16(7-9-17)13-25-20(27)18-4-3-5-19(12-18)26-10-1-2-11-26/h1-12H,13-15H2,(H,25,27).
What are the key properties of 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide has a molecular weight of 388.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55492862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).