(2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one

C22H18F2N2O2S — CID 67901357

IUPAC(2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@H](CSc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)C1
InChIInChI=1S/C22H18F2N2O2S/c1-13-10-18(28-19(27)11-13)12-29-22-25-20(14-2-6-16(23)7-3-14)21(26-22)15-4-8-17(24)9-5-15/h2-9,11,18H,10,12H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyVBXYZAHREOVTKF-SFHVURJKSA-N
MW412.46 g/mol
LogP5.38
Rot. Bonds5

About (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one

(2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 67901357) has the molecular formula C22H18F2N2O2S and a molecular weight of 412.46 g/mol. Its IUPAC name is (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID67901357
Molecular FormulaC22H18F2N2O2S
Molecular Weight412.46 g/mol
Exact Mass412.11
IUPAC Name(2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@H](CSc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)C1
InChIInChI=1S/C22H18F2N2O2S/c1-13-10-18(28-19(27)11-13)12-29-22-25-20(14-2-6-16(23)7-3-14)21(26-22)15-4-8-17(24)9-5-15/h2-9,11,18H,10,12H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyVBXYZAHREOVTKF-SFHVURJKSA-N
XLogP5.38
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one with MolForge

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Related Compounds

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(4R,6S)-6-[[4,5-bis(3-methylphenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one
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(6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4,4-dimethylpiperidin-2-one
CID 57088559
(6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]piperidin-2-one
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2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]phenol
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one (CID 67901357) is (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)O[C@H](CSc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)C1.
What is the InChIKey of (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is VBXYZAHREOVTKF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F2N2O2S/c1-13-10-18(28-19(27)11-13)12-29-22-25-20(14-2-6-16(23)7-3-14)21(26-22)15-4-8-17(24)9-5-15/h2-9,11,18H,10,12H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
(2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 412.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 67901357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).