3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

C21H19F3N4O2 — CID 45166046

IUPAC3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESO=C(CCn1cncn1)NCC1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)18-7-2-1-5-16(18)17-6-3-4-14-10-15(30-20(14)17)11-26-19(29)8-9-28-13-25-12-27-28/h1-7,12-13,15H,8-11H2,(H,26,29)
InChIKeyMRFFZDCKQKEULQ-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.47
Rot. Bonds6

About 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide

3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (PubChem CID 45166046) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
PubChem CID45166046
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
SMILESO=C(CCn1cncn1)NCC1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)18-7-2-1-5-16(18)17-6-3-4-14-10-15(30-20(14)17)11-26-19(29)8-9-28-13-25-12-27-28/h1-7,12-13,15H,8-11H2,(H,26,29)
InChIKeyMRFFZDCKQKEULQ-UHFFFAOYSA-N
XLogP3.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45166485
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 45166541
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94579965
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42328409
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2R)-5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42328419
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2S)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42398475
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2R)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42398476
2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
CID 45178273
3-(1H-1,2,4-triazol-1-yl)-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
CID 45184816
N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 45221284
2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
CID 45234158
3-(1,2,4-triazol-1-yl)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]propanamide
CID 53524453

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide (CID 45166046) is 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is O=C(CCn1cncn1)NCC1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
The InChIKey is MRFFZDCKQKEULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)18-7-2-1-5-16(18)17-6-3-4-14-10-15(30-20(14)17)11-26-19(29)8-9-28-13-25-12-27-28/h1-7,12-13,15H,8-11H2,(H,26,29).
What are the key properties of 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide?
3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide has a molecular weight of 416.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide is sourced from PubChem (CID 45166046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).