[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate

C28H32ClN7O2 — CID 141224822

About [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate

[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate (PubChem CID 141224822) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate
• PubChem CID: 141224822
• Molecular Formula: C28H32ClN7O2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.23
• IUPAC Name: [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate
• SMILES: CCCCc1nc(Cl)c([C@@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@H]2CCCCN2)[nH]1
• InChI: InChI=1S/C28H32ClN7O2/c1-2-3-12-24-31-25(26(29)32-24)23(38-28(37)22-11-7-8-15-30-22)17-18-13-14-20(19-9-5-4-6-10-19)21(16-18)27-33-35-36-34-27/h4-6,9-10,13-14,16,22-23,30H,2-3,7-8,11-12,15,17H2,1H3,(H,31,32)(H,33,34,35,36)/t22-,23-/m1/s1
• InChIKey: QCBGUVOUKUDNDY-DHIUTWEWSA-N
• XLogP: 5.22
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate?

The IUPAC name of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate (CID 141224822) is [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate?

The canonical SMILES for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate is CCCCc1nc(Cl)c([C@@H](Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)[C@H]2CCCCN2)[nH]1.

What is the InChIKey of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate?

The InChIKey is QCBGUVOUKUDNDY-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-2-3-12-24-31-25(26(29)32-24)23(38-28(37)22-11-7-8-15-30-22)17-18-13-14-20(19-9-5-4-6-10-19)21(16-18)27-33-35-36-34-27/h4-6,9-10,13-14,16,22-23,30H,2-3,7-8,11-12,15,17H2,1H3,(H,31,32)(H,33,34,35,36)/t22-,23-/m1/s1.

What are the key properties of [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate?

[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate has a molecular weight of 534.06 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate is sourced from PubChem (CID 141224822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).