(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide

C29H30FN3O3 — CID 93301269

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide (PubChem CID 93301269) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
• PubChem CID: 93301269
• Molecular Formula: C29H30FN3O3
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.23
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
• SMILES: CCC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(Cc2ccc(F)cc2)nc2cc(C)c(C)cc21
• InChI: InChI=1S/C29H30FN3O3/c1-4-5-24(29(34)31-16-21-8-11-26-27(14-21)36-17-35-26)33-25-13-19(3)18(2)12-23(25)32-28(33)15-20-6-9-22(30)10-7-20/h6-14,24H,4-5,15-17H2,1-3H3,(H,31,34)/t24-/m0/s1
• InChIKey: XJUSVYBDAJFIDS-DEOSSOPVSA-N
• XLogP: 5.77
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide (CID 93301269) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide.

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

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide is CCC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(Cc2ccc(F)cc2)nc2cc(C)c(C)cc21.

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

The InChIKey is XJUSVYBDAJFIDS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-4-5-24(29(34)31-16-21-8-11-26-27(14-21)36-17-35-26)33-25-13-19(3)18(2)12-23(25)32-28(33)15-20-6-9-22(30)10-7-20/h6-14,24H,4-5,15-17H2,1-3H3,(H,31,34)/t24-/m0/s1.

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

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide has a molecular weight of 487.58 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide is sourced from PubChem (CID 93301269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).