Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid

C₂₈H₂₉N₃O₃ — CID 118863888

About Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid

Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 118863888) has the molecular formula C₂₈H₂₉N₃O₃ and a molecular weight of 455.56 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 118863888
• Molecular Formula: C₂₈H₂₉N₃O₃
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(COc2ccc3nc([C@H]4[C@@H](C(=O)O)C4(C)C)n(Cc4cccc(C)c4)c3c2)nc1
• InChI: InChI=1S/C28H29N3O3/c1-17-6-5-7-19(12-17)15-31-23-13-21(34-16-20-9-8-18(2)14-29-20)10-11-22(23)30-26(31)24-25(27(32)33)28(24,3)4/h5-14,24-25H,15-16H2,1-4H3,(H,32,33)/t24-,25+/m1/s1
• InChIKey: ACDFPTITIOUVAO-RPBOFIJWSA-N
• XLogP: 5.50
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid (CID 118863888) is cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@H]4[C@@H](C(=O)O)C4(C)C)n(Cc4cccc(C)c4)c3c2)nc1.

What is the InChIKey of Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is ACDFPTITIOUVAO-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-17-6-5-7-19(12-17)15-31-23-13-21(34-16-20-9-8-18(2)14-29-20)10-11-22(23)30-26(31)24-25(27(32)33)28(24,3)4/h5-14,24-25H,15-16H2,1-4H3,(H,32,33)/t24-,25+/m1/s1.

What are the key properties of Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid?

Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Cis-(1R,3S)-2,2-dimethyl-3-[1-[(3-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118863888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118863888 — identifiers, structure, computed properties (public domain)

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