[(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C26H26F3N5O5 — CID 122703069

About [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

[(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 122703069) has the molecular formula C26H26F3N5O5 and a molecular weight of 545.52 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 122703069
• Molecular Formula: C26H26F3N5O5
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.19
• IUPAC Name: [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: COc1cc(C(=O)N2CC[C@H](O)[C@H](NC(=O)O)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12
• InChI: InChI=1S/C26H26F3N5O5/c1-32-22-16(30-23(32)19-10-14-5-3-4-6-18(14)34(19)13-26(27,28)29)9-15(11-21(22)39-2)24(36)33-8-7-20(35)17(12-33)31-25(37)38/h3-6,9-11,17,20,31,35H,7-8,12-13H2,1-2H3,(H,37,38)/t17-,20+/m1/s1
• InChIKey: OLRKAOOVCOSWOR-XLIONFOSSA-N
• XLogP: 3.61
• TPSA: 121.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The IUPAC name of [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 122703069) is [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is COc1cc(C(=O)N2CC[C@H](O)[C@H](NC(=O)O)C2)cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12.

What is the InChIKey of [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The InChIKey is OLRKAOOVCOSWOR-XLIONFOSSA-N. The full InChI is InChI=1S/C26H26F3N5O5/c1-32-22-16(30-23(32)19-10-14-5-3-4-6-18(14)34(19)13-26(27,28)29)9-15(11-21(22)39-2)24(36)33-8-7-20(35)17(12-33)31-25(37)38/h3-6,9-11,17,20,31,35H,7-8,12-13H2,1-2H3,(H,37,38)/t17-,20+/m1/s1.

What are the key properties of [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

[(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 545.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-hydroxy-1-[7-methoxy-1-methyl-2-[1-(2,2,2-trifluoroethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 122703069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).