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

C21H20F2N4O2 — CID 45221284

IUPACN-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccc(-c2cc(F)c3c(c2)CC(CNC(=O)CCn2cncn2)O3)cc1F
InChIInChI=1S/C21H20F2N4O2/c1-13-2-3-14(8-18(13)22)15-6-16-7-17(29-21(16)19(23)9-15)10-25-20(28)4-5-27-12-24-11-26-27/h2-3,6,8-9,11-12,17H,4-5,7,10H2,1H3,(H,25,28)
InChIKeySUUXPOJQJOKIOE-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.04
Rot. Bonds6

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

N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 45221284) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID45221284
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccc(-c2cc(F)c3c(c2)CC(CNC(=O)CCn2cncn2)O3)cc1F
InChIInChI=1S/C21H20F2N4O2/c1-13-2-3-14(8-18(13)22)15-6-16-7-17(29-21(16)19(23)9-15)10-25-20(28)4-5-27-12-24-11-26-27/h2-3,6,8-9,11-12,17H,4-5,7,10H2,1H3,(H,25,28)
InChIKeySUUXPOJQJOKIOE-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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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
1-[[(4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole
CID 134501676
1-[[(2R,4R)-2-(2,4-difluorophenyl)-4-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-1,2,4-triazole
CID 134501677
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
3-(1,2,4-triazol-1-yl)-N-[[7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45166046
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
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

Frequently Asked Questions

What is the IUPAC name of N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 45221284) is N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide is Cc1ccc(-c2cc(F)c3c(c2)CC(CNC(=O)CCn2cncn2)O3)cc1F.
What is the InChIKey of N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is SUUXPOJQJOKIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-13-2-3-14(8-18(13)22)15-6-16-7-17(29-21(16)19(23)9-15)10-25-20(28)4-5-27-12-24-11-26-27/h2-3,6,8-9,11-12,17H,4-5,7,10H2,1H3,(H,25,28).
What are the key properties of N-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[[7-fluoro-5-(3-fluoro-4-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-[[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 45221284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).