6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde

C24H31ClF3N5O4 — CID 158527539

About 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde

6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158527539) has the molecular formula C24H31ClF3N5O4 and a molecular weight of 545.99 g/mol. Its IUPAC name is 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158527539
• Molecular Formula: C24H31ClF3N5O4
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.20
• IUPAC Name: 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)CN(C(=O)c1nc2ccc(Cl)cc2[nH]1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=CC(F)(F)F
• InChI: InChI=1S/C22H30ClN5O3.C2HF3O/c1-14(2)13-28(22(30)20-25-18-4-3-16(23)10-19(18)26-20)17-9-15(11-24-12-17)21(29)27-5-7-31-8-6-27;3-2(4,5)1-6/h3-4,10,14-15,17,24H,5-9,11-13H2,1-2H3,(H,25,26);1H/t15-,17+;/m1./s1
• InChIKey: HMYRHKAHAQCDQZ-KALLACGZSA-N
• XLogP: 2.90
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 158527539) is 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)CN(C(=O)c1nc2ccc(Cl)cc2[nH]1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.O=CC(F)(F)F.

What is the InChIKey of 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is HMYRHKAHAQCDQZ-KALLACGZSA-N. The full InChI is InChI=1S/C22H30ClN5O3.C2HF3O/c1-14(2)13-28(22(30)20-25-18-4-3-16(23)10-19(18)26-20)17-9-15(11-24-12-17)21(29)27-5-7-31-8-6-27;3-2(4,5)1-6/h3-4,10,14-15,17,24H,5-9,11-13H2,1-2H3,(H,25,26);1H/t15-,17+;/m1./s1.

What are the key properties of 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde?

6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 545.99 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158527539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).