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

C22H21F3N4O2 — CID 42398476

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2R)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCc1nc(C)n(CC(=O)NC[C@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)n1
InChIInChI=1S/C22H21F3N4O2/c1-13-27-14(2)29(28-13)12-20(30)26-11-16-10-15-6-5-8-18(21(15)31-16)17-7-3-4-9-19(17)22(23,24)25/h3-9,16H,10-12H2,1-2H3,(H,26,30)/t16-/m1/s1
InChIKeyWUOUHKJLCKCFCG-MRXNPFEDSA-N
MW430.43 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 42398476) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2R)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
PubChem CID42398476
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[(2R)-7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCc1nc(C)n(CC(=O)NC[C@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)n1
InChIInChI=1S/C22H21F3N4O2/c1-13-27-14(2)29(28-13)12-20(30)26-11-16-10-15-6-5-8-18(21(15)31-16)17-7-3-4-9-19(17)22(23,24)25/h3-9,16H,10-12H2,1-2H3,(H,26,30)/t16-/m1/s1
InChIKeyWUOUHKJLCKCFCG-MRXNPFEDSA-N
XLogP3.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.70
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-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 45167103
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[5-(4-methylsulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45167544
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 42397604
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)n(CC(=O)NC[C@H]2Cc3cccc(-c4ccccc4C(F)(F)F)c3O2)n1.
What is the InChIKey of 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?
The InChIKey is WUOUHKJLCKCFCG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13-27-14(2)29(28-13)12-20(30)26-11-16-10-15-6-5-8-18(21(15)31-16)17-7-3-4-9-19(17)22(23,24)25/h3-9,16H,10-12H2,1-2H3,(H,26,30)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42398476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).