(3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

C20H17F2N3O2 — CID 153270865

IUPAC(3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(F)c(F)cc32)cc1C
InChIInChI=1S/C20H17F2N3O2/c1-12-6-13(4-5-16(12)23-3)7-19(26)20(2,27)10-25-11-24-17-8-14(21)15(22)9-18(17)25/h4-6,8-9,11,27H,7,10H2,1-2H3/t20-/m0/s1
InChIKeyWXCHYNNRVBJNDF-FQEVSTJZSA-N
MW369.37 g/mol
LogP3.74
Rot. Bonds5

About (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

(3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (PubChem CID 153270865) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
PubChem CID153270865
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name(3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(F)c(F)cc32)cc1C
InChIInChI=1S/C20H17F2N3O2/c1-12-6-13(4-5-16(12)23-3)7-19(26)20(2,27)10-25-11-24-17-8-14(21)15(22)9-18(17)25/h4-6,8-9,11,27H,7,10H2,1-2H3/t20-/m0/s1
InChIKeyWXCHYNNRVBJNDF-FQEVSTJZSA-N
XLogP3.74
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (CID 153270865) is (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cc(F)c(F)cc32)cc1C.
What is the InChIKey of (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The InChIKey is WXCHYNNRVBJNDF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-12-6-13(4-5-16(12)23-3)7-19(26)20(2,27)10-25-11-24-17-8-14(21)15(22)9-18(17)25/h4-6,8-9,11,27H,7,10H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
(3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one has a molecular weight of 369.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5,6-difluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 153270865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).