amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C31H34FN5O4 — CID 153374119

About amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 153374119) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 g/mol. Its IUPAC name is amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 153374119
• Molecular Formula: C31H34FN5O4
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• IUPAC Name: amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: Cc1ccc(COc2ncccc2C2CCN(Cc3nc4ccc(C(=O)ON)cc4n3CC3CCO3)CC2)c(F)c1
• InChI: InChI=1S/C31H34FN5O4/c1-20-4-5-23(26(32)15-20)19-40-30-25(3-2-11-34-30)21-8-12-36(13-9-21)18-29-35-27-7-6-22(31(38)41-33)16-28(27)37(29)17-24-10-14-39-24/h2-7,11,15-16,21,24H,8-10,12-14,17-19,33H2,1H3
• InChIKey: SVATYTKLKRNSFJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 153374119) is amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is Cc1ccc(COc2ncccc2C2CCN(Cc3nc4ccc(C(=O)ON)cc4n3CC3CCO3)CC2)c(F)c1.

What is the InChIKey of amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is SVATYTKLKRNSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-20-4-5-23(26(32)15-20)19-40-30-25(3-2-11-34-30)21-8-12-36(13-9-21)18-29-35-27-7-6-22(31(38)41-33)16-28(27)37(29)17-24-10-14-39-24/h2-7,11,15-16,21,24H,8-10,12-14,17-19,33H2,1H3.

What are the key properties of amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 559.64 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 153374119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).