2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide

C22H21F3N2O3 — CID 91193105

IUPAC2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide
SMILESCCCC(Oc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C22H21F3N2O3/c1-2-5-20(29-16-9-8-15(12-26)18(11-16)22(23,24)25)21(28)27-13-17-10-14-6-3-4-7-19(14)30-17/h3-4,6-9,11,17,20H,2,5,10,13H2,1H3,(H,27,28)
InChIKeyWECVJQVMJGZVQG-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.24
Rot. Bonds7

About 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide

2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide (PubChem CID 91193105) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide
PubChem CID91193105
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide
SMILESCCCC(Oc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C22H21F3N2O3/c1-2-5-20(29-16-9-8-15(12-26)18(11-16)22(23,24)25)21(28)27-13-17-10-14-6-3-4-7-19(14)30-17/h3-4,6-9,11,17,20H,2,5,10,13H2,1H3,(H,27,28)
InChIKeyWECVJQVMJGZVQG-UHFFFAOYSA-N
XLogP4.24
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide
CID 62233556
2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide
CID 54896354
2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-[(2-methoxyphenyl)methyl]-4-methylhexanamide
CID 68928715
2-[4-(2H-azirin-2-yl)-3-(trifluoromethyl)phenoxy]-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-methylpentanamide
CID 162581315
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanamide
CID 79012981
(2R)-2-ethyl-N-[[(2S)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]hexanamide
CID 92758001
2-ethyl-N-[(5-phenoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]hexanamide
CID 46090185
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
3,5-dibromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 107980334
ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate
CID 62234991
1-(2-chloro-4-methoxyphenyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 86862834
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide?
The IUPAC name of 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide (CID 91193105) is 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide.
What is the SMILES notation for 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide?
The canonical SMILES for 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide is CCCC(Oc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NCC1Cc2ccccc2O1.
What is the InChIKey of 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide?
The InChIKey is WECVJQVMJGZVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-2-5-20(29-16-9-8-15(12-26)18(11-16)22(23,24)25)21(28)27-13-17-10-14-6-3-4-7-19(14)30-17/h3-4,6-9,11,17,20H,2,5,10,13H2,1H3,(H,27,28).
What are the key properties of 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide?
2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide has a molecular weight of 418.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide is sourced from PubChem (CID 91193105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).