N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide

C21H20F2N4O2 — CID 45166541

IUPACN-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1cc(-c2cc(F)cc3c2OC(CNC(=O)CCn2cncn2)C3)ccc1F
InChIInChI=1S/C21H20F2N4O2/c1-13-6-14(2-3-19(13)23)18-9-16(22)7-15-8-17(29-21(15)18)10-25-20(28)4-5-27-12-24-11-26-27/h2-3,6-7,9,11-12,17H,4-5,8,10H2,1H3,(H,25,28)
InChIKeySZJYUVGUJSYNGA-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.04
Rot. Bonds6

About N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 45166541) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID45166541
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1cc(-c2cc(F)cc3c2OC(CNC(=O)CCn2cncn2)C3)ccc1F
InChIInChI=1S/C21H20F2N4O2/c1-13-6-14(2-3-19(13)23)18-9-16(22)7-15-8-17(29-21(15)18)10-25-20(28)4-5-27-12-24-11-26-27/h2-3,6-7,9,11-12,17H,4-5,8,10H2,1H3,(H,25,28)
InChIKeySZJYUVGUJSYNGA-UHFFFAOYSA-N
XLogP3.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of 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) is N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide is Cc1cc(-c2cc(F)cc3c2OC(CNC(=O)CCn2cncn2)C3)ccc1F.
What is the InChIKey of N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is SZJYUVGUJSYNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-13-6-14(2-3-19(13)23)18-9-16(22)7-15-8-17(29-21(15)18)10-25-20(28)4-5-27-12-24-11-26-27/h2-3,6-7,9,11-12,17H,4-5,8,10H2,1H3,(H,25,28).
What are the key properties of N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 398.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 45166541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).