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

C22H22F2N4O2 — CID 42328409

IUPAC2-(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
SMILESCc1nc(C)n(CC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(F)c(C)c4)c3O2)n1
InChIInChI=1S/C22H22F2N4O2/c1-12-6-15(4-5-20(12)24)19-9-17(23)7-16-8-18(30-22(16)19)10-25-21(29)11-28-14(3)26-13(2)27-28/h4-7,9,18H,8,10-11H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyTZYGRPDANVSPAP-SFHVURJKSA-N
MW412.44 g/mol
LogP3.27
Rot. Bonds5

About 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

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 (PubChem CID 42328409) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID42328409
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name2-(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
SMILESCc1nc(C)n(CC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(F)c(C)c4)c3O2)n1
InChIInChI=1S/C22H22F2N4O2/c1-12-6-15(4-5-20(12)24)19-9-17(23)7-16-8-18(30-22(16)19)10-25-21(29)11-28-14(3)26-13(2)27-28/h4-7,9,18H,8,10-11H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyTZYGRPDANVSPAP-SFHVURJKSA-N
XLogP3.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.27
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
N-[(2,3-dihydro-1-benzofuran-2-yl)methyl]-2-[5-(2-fluorophenyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
CID 46262725
2-[[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)-3,5-difluorophenyl]cyclopropyl]amino]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 137403060
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)n(CC(=O)NC[C@@H]2Cc3cc(F)cc(-c4ccc(F)c(C)c4)c3O2)n1.
What is the InChIKey of 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?
The InChIKey is TZYGRPDANVSPAP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-12-6-15(4-5-20(12)24)19-9-17(23)7-16-8-18(30-22(16)19)10-25-21(29)11-28-14(3)26-13(2)27-28/h4-7,9,18H,8,10-11H2,1-3H3,(H,25,29)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.44 g/mol, XLogP of 3.27, 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-[[(2S)-5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 42328409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).