1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide

C21H25F3N4O5S — CID 40780890

About 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide

1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 40780890) has the molecular formula C21H25F3N4O5S and a molecular weight of 502.52 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
• PubChem CID: 40780890
• Molecular Formula: C21H25F3N4O5S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](O)[C@@H]3NC(=S)N(c4ccc(OC(F)(F)F)cc4)[C@@H]32)CC1
• InChI: InChI=1S/C21H25F3N4O5S/c22-21(23,24)33-12-3-1-11(2-4-12)28-16-13(9-14(29)17(30)15(16)26-20(28)34)19(32)27-7-5-10(6-8-27)18(25)31/h1-4,10,13-17,29-30H,5-9H2,(H2,25,31)(H,26,34)/t13-,14-,15-,16-,17+/m1/s1
• InChIKey: AIOOKRDUSDZFFO-HHARLNAUSA-N
• XLogP: 0.48
• TPSA: 128.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide (CID 40780890) is 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)[C@@H]2C[C@@H](O)[C@H](O)[C@@H]3NC(=S)N(c4ccc(OC(F)(F)F)cc4)[C@@H]32)CC1.

What is the InChIKey of 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?

The InChIKey is AIOOKRDUSDZFFO-HHARLNAUSA-N. The full InChI is InChI=1S/C21H25F3N4O5S/c22-21(23,24)33-12-3-1-11(2-4-12)28-16-13(9-14(29)17(30)15(16)26-20(28)34)19(32)27-7-5-10(6-8-27)18(25)31/h1-4,10,13-17,29-30H,5-9H2,(H2,25,31)(H,26,34)/t13-,14-,15-,16-,17+/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide?

1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 502.52 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-2-sulfanylidene-3-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 40780890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).