(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole

C23H19F2N3 — CID 153430435

IUPAC(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole
SMILES[C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C23H19F2N3/c1-14-10-11-17(16-8-6-5-7-9-16)12-19(14)28-15(2)27(4)23-20(28)13-18(24)22(26-3)21(23)25/h5-13,15H,1-2,4H3/t15-/m0/s1
InChIKeyATYZOMMHLIAWIP-HNNXBMFYSA-N
MW375.42 g/mol
LogP6.42
Rot. Bonds2

About (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole

(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole (PubChem CID 153430435) has the molecular formula C23H19F2N3 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole.

Molecular Properties

Compound Name(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole
PubChem CID153430435
Molecular FormulaC23H19F2N3
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole
SMILES[C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C23H19F2N3/c1-14-10-11-17(16-8-6-5-7-9-16)12-19(14)28-15(2)27(4)23-20(28)13-18(24)22(26-3)21(23)25/h5-13,15H,1-2,4H3/t15-/m0/s1
InChIKeyATYZOMMHLIAWIP-HNNXBMFYSA-N
XLogP6.42
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole?
The IUPAC name of (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole (CID 153430435) is (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole.
What is the SMILES notation for (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole?
The canonical SMILES for (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole is [C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1cc(-c2ccccc2)ccc1C.
What is the InChIKey of (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole?
The InChIKey is ATYZOMMHLIAWIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19F2N3/c1-14-10-11-17(16-8-6-5-7-9-16)12-19(14)28-15(2)27(4)23-20(28)13-18(24)22(26-3)21(23)25/h5-13,15H,1-2,4H3/t15-/m0/s1.
What are the key properties of (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole?
(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole has a molecular weight of 375.42 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole is sourced from PubChem (CID 153430435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).