N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide

C26H22F3NO3 — CID 59193906

IUPACN-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
SMILESCc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cccc(C(=O)NCCO)c3)cccc12
InChIInChI=1S/C26H22F3NO3/c1-16-21-9-4-10-22(18-6-3-7-19(15-18)25(32)30-11-12-31)24(21)33-23(16)14-17-5-2-8-20(13-17)26(27,28)29/h2-10,13,15,31H,11-12,14H2,1H3,(H,30,32)
InChIKeyIIUUENDJRRCFCX-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.74
Rot. Bonds6

About N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide

N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide (PubChem CID 59193906) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
PubChem CID59193906
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC NameN-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide
SMILESCc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cccc(C(=O)NCCO)c3)cccc12
InChIInChI=1S/C26H22F3NO3/c1-16-21-9-4-10-22(18-6-3-7-19(15-18)25(32)30-11-12-31)24(21)33-23(16)14-17-5-2-8-20(13-17)26(27,28)29/h2-10,13,15,31H,11-12,14H2,1H3,(H,30,32)
InChIKeyIIUUENDJRRCFCX-UHFFFAOYSA-N
XLogP5.74
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide (CID 59193906) is N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide is Cc1c(Cc2cccc(C(F)(F)F)c2)oc2c(-c3cccc(C(=O)NCCO)c3)cccc12.
What is the InChIKey of N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide?
The InChIKey is IIUUENDJRRCFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c1-16-21-9-4-10-22(18-6-3-7-19(15-18)25(32)30-11-12-31)24(21)33-23(16)14-17-5-2-8-20(13-17)26(27,28)29/h2-10,13,15,31H,11-12,14H2,1H3,(H,30,32).
What are the key properties of N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide?
N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide has a molecular weight of 453.46 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]benzamide is sourced from PubChem (CID 59193906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).