2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide

C68H83ClFN21O27 — CID 158987121

About 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide

2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide (PubChem CID 158987121) has the molecular formula C68H83ClFN21O27 and a molecular weight of 1680.98 g/mol. Its IUPAC name is 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide
• PubChem CID: 158987121
• Molecular Formula: C68H83ClFN21O27
• Molecular Weight: 1680.98 g/mol
• Exact Mass: 1679.54
• IUPAC Name: 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide
• SMILES: NC(=O)c1ncn([C@@H]2O[C@H](O)[C@@H](O)[C@H]2O)n1.NC(=O)c1ncn([C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)n1.O=C(O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O.[H]/N=C(\N)c1ncn([C@@H]2O[C@H](O)[C@@H](O)[C@H]2O)n1.[H]/N=C(\N)c1ncn([C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C34H28ClFN2O5.2C7H11N5O4.2C7H10N4O5.C6H13NO4/c35-24-10-6-20(7-11-24)27-13-8-21(33(39)40)16-23(27)19-43-26-12-14-28(29(36)18-26)32-37-30-17-22(34(41)42)9-15-31(30)38(32)25-4-2-1-3-5-25;2*8-4(9)5-10-1-12(11-5)6-2(13)3(14)7(15)16-6;2*8-4(14)5-9-1-11(10-5)6-2(12)3(13)7(15)16-6;8-2-3-5(10)6(11)4(9)1-7-3/h6-18,25H,1-5,19H2,(H,39,40)(H,41,42);2*1-3,6-7,13-15H,(H3,8,9);2*1-3,6-7,12-13,15H,(H2,8,14);3-11H,1-2H2/t;4*2-,3+,6-,7+;3-,4+,5-,6-/m.10101/s1
• InChIKey: JPRZESQPYWWQMQ-GCXBFRTHSA-N
• XLogP: -6.17
• TPSA: 783.04 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 42
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.98
LogP ≤ 5	-6.17
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide?

The IUPAC name of 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide (CID 158987121) is 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide.

What is the SMILES notation for 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide?

The canonical SMILES for 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide is NC(=O)c1ncn([C@@H]2O[C@H](O)[C@@H](O)[C@H]2O)n1.NC(=O)c1ncn([C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)n1.O=C(O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1.OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O.[H]/N=C(\N)c1ncn([C@@H]2O[C@H](O)[C@@H](O)[C@H]2O)n1.[H]/N=C(\N)c1ncn([C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide?

The InChIKey is JPRZESQPYWWQMQ-GCXBFRTHSA-N. The full InChI is InChI=1S/C34H28ClFN2O5.2C7H11N5O4.2C7H10N4O5.C6H13NO4/c35-24-10-6-20(7-11-24)27-13-8-21(33(39)40)16-23(27)19-43-26-12-14-28(29(36)18-26)32-37-30-17-22(34(41)42)9-15-31(30)38(32)25-4-2-1-3-5-25;2*8-4(9)5-10-1-12(11-5)6-2(13)3(14)7(15)16-6;2*8-4(14)5-9-1-11(10-5)6-2(12)3(13)7(15)16-6;8-2-3-5(10)6(11)4(9)1-7-3/h6-18,25H,1-5,19H2,(H,39,40)(H,41,42);2*1-3,6-7,13-15H,(H3,8,9);2*1-3,6-7,12-13,15H,(H2,8,14);3-11H,1-2H2/t;4*2-,3+,6-,7+;3-,4+,5-,6-/m.10101/s1.

What are the key properties of 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide?

2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide has a molecular weight of 1680.98 g/mol, XLogP of -6.17, 17 rotatable bonds, 25 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-carboxy-2-(4-chlorophenyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide;1-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboximidamide is sourced from PubChem (CID 158987121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).