N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane

C30H51FN5O3P — CID 143914359

About N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane

N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane (PubChem CID 143914359) has the molecular formula C30H51FN5O3P and a molecular weight of 579.74 g/mol. Its IUPAC name is N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane
• PubChem CID: 143914359
• Molecular Formula: C30H51FN5O3P
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.37
• IUPAC Name: N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane
• SMILES: CC.CC.COCCCCn1c(C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCC3)C2)nc2cc(F)c(P)cc21
• InChI: InChI=1S/C26H39FN5O3P.2C2H6/c1-17(2)16-32(19-11-18(14-28-15-19)25(33)30-7-6-8-30)26(34)24-29-21-12-20(27)23(36)13-22(21)31(24)9-4-5-10-35-3;2*1-2/h12-13,17-19,28H,4-11,14-16,36H2,1-3H3;2*1-2H3
• InChIKey: GOLLAYNFZKVUBT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane?

The IUPAC name of N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane (CID 143914359) is N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane.

What is the SMILES notation for N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane?

The canonical SMILES for N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane is CC.CC.COCCCCn1c(C(=O)N(CC(C)C)C2CNCC(C(=O)N3CCC3)C2)nc2cc(F)c(P)cc21.

What is the InChIKey of N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane?

The InChIKey is GOLLAYNFZKVUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN5O3P.2C2H6/c1-17(2)16-32(19-11-18(14-28-15-19)25(33)30-7-6-8-30)26(34)24-29-21-12-20(27)23(36)13-22(21)31(24)9-4-5-10-35-3;2*1-2/h12-13,17-19,28H,4-11,14-16,36H2,1-3H3;2*1-2H3.

What are the key properties of N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane?

N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane has a molecular weight of 579.74 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(azetidine-1-carbonyl)piperidin-3-yl]-5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-6-phosphanylbenzimidazole-2-carboxamide;ethane is sourced from PubChem (CID 143914359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).