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

C24H25FN4O3 — CID 42397604

IUPACN-[[(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
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cn2nc(C)nc2C)C3)c1
InChIInChI=1S/C24H25FN4O3/c1-13-7-18-9-19(11-26-23(31)12-29-16(4)27-15(3)28-29)32-24(18)21(8-13)20-10-17(14(2)30)5-6-22(20)25/h5-8,10,19H,9,11-12H2,1-4H3,(H,26,31)/t19-/m1/s1
InChIKeyQMWLSNRKABGKAI-LJQANCHMSA-N
MW436.49 g/mol
LogP3.33
Rot. Bonds6

About 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

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 (PubChem CID 42397604) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID42397604
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-[[(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
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cn2nc(C)nc2C)C3)c1
InChIInChI=1S/C24H25FN4O3/c1-13-7-18-9-19(11-26-23(31)12-29-16(4)27-15(3)28-29)32-24(18)21(8-13)20-10-17(14(2)30)5-6-22(20)25/h5-8,10,19H,9,11-12H2,1-4H3,(H,26,31)/t19-/m1/s1
InChIKeyQMWLSNRKABGKAI-LJQANCHMSA-N
XLogP3.33
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cn2nc(C)nc2C)C3)c1.
What is the InChIKey of 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?
The InChIKey is QMWLSNRKABGKAI-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-13-7-18-9-19(11-26-23(31)12-29-16(4)27-15(3)28-29)32-24(18)21(8-13)20-10-17(14(2)30)5-6-22(20)25/h5-8,10,19H,9,11-12H2,1-4H3,(H,26,31)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42397604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).