(4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane

C26H29FN2O — CID 143001451

IUPAC(4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane
SMILESCC.Fc1cccc(COCC2=N[C@@H](C3=CC=CC=CC3)[C@@H](c3ccccc3)N2)c1
InChIInChI=1S/C24H23FN2O.C2H6/c25-21-14-8-9-18(15-21)16-28-17-22-26-23(19-10-4-1-2-5-11-19)24(27-22)20-12-6-3-7-13-20;1-2/h1-10,12-15,23-24H,11,16-17H2,(H,26,27);1-2H3/t23-,24+;/m0./s1
InChIKeyGDWNKOSJEYAACH-KZDWWKKTSA-N
MW404.53 g/mol
LogP5.92
Rot. Bonds6

About (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane

(4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane (PubChem CID 143001451) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane.

Molecular Properties

Compound Name(4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane
PubChem CID143001451
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name(4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane
SMILESCC.Fc1cccc(COCC2=N[C@@H](C3=CC=CC=CC3)[C@@H](c3ccccc3)N2)c1
InChIInChI=1S/C24H23FN2O.C2H6/c25-21-14-8-9-18(15-21)16-28-17-22-26-23(19-10-4-1-2-5-11-19)24(27-22)20-12-6-3-7-13-20;1-2/h1-10,12-15,23-24H,11,16-17H2,(H,26,27);1-2H3/t23-,24+;/m0./s1
InChIKeyGDWNKOSJEYAACH-KZDWWKKTSA-N
XLogP5.92
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane?
The IUPAC name of (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane (CID 143001451) is (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane.
What is the SMILES notation for (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane?
The canonical SMILES for (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane is CC.Fc1cccc(COCC2=N[C@@H](C3=CC=CC=CC3)[C@@H](c3ccccc3)N2)c1.
What is the InChIKey of (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane?
The InChIKey is GDWNKOSJEYAACH-KZDWWKKTSA-N. The full InChI is InChI=1S/C24H23FN2O.C2H6/c25-21-14-8-9-18(15-21)16-28-17-22-26-23(19-10-4-1-2-5-11-19)24(27-22)20-12-6-3-7-13-20;1-2/h1-10,12-15,23-24H,11,16-17H2,(H,26,27);1-2H3/t23-,24+;/m0./s1.
What are the key properties of (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane?
(4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane has a molecular weight of 404.53 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-cyclohepta-1,3,5-trien-1-yl-2-[(3-fluorophenyl)methoxymethyl]-5-phenyl-4,5-dihydro-1H-imidazole;ethane is sourced from PubChem (CID 143001451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).