(2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

C30H27FN4O — CID 93301129

About (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide

(2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 93301129) has the molecular formula C30H27FN4O and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 93301129
• Molecular Formula: C30H27FN4O
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.22
• IUPAC Name: (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
• SMILES: Cc1cc2nc(Cc3ccc(F)cc3)n([C@H](C(=O)NCc3cccnc3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C30H27FN4O/c1-20-15-26-27(16-21(20)2)35(28(34-26)17-22-10-12-25(31)13-11-22)29(24-8-4-3-5-9-24)30(36)33-19-23-7-6-14-32-18-23/h3-16,18,29H,17,19H2,1-2H3,(H,33,36)/t29-/m0/s1
• InChIKey: FAADFMULXDRLAA-LJAQVGFWSA-N
• XLogP: 5.68
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide (CID 93301129) is (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide is Cc1cc2nc(Cc3ccc(F)cc3)n([C@H](C(=O)NCc3cccnc3)c3ccccc3)c2cc1C.

What is the InChIKey of (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is FAADFMULXDRLAA-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27FN4O/c1-20-15-26-27(16-21(20)2)35(28(34-26)17-22-10-12-25(31)13-11-22)29(24-8-4-3-5-9-24)30(36)33-19-23-7-6-14-32-18-23/h3-16,18,29H,17,19H2,1-2H3,(H,33,36)/t29-/m0/s1.

What are the key properties of (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide?

(2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 478.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 93301129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).