tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C33H34ClN5O4 — CID 167654514

About tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 167654514) has the molecular formula C33H34ClN5O4 and a molecular weight of 600.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 167654514
• Molecular Formula: C33H34ClN5O4
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.23
• IUPAC Name: tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)ccn2)cc1
• InChI: InChI=1S/C33H34ClN5O4/c1-20(40)28-29(38-30(37-28)26-7-5-6-18-39(26)32(42)43-33(2,3)4)22-8-10-23(11-9-22)31(41)36-27-19-24(16-17-35-27)21-12-14-25(34)15-13-21/h8-17,19,26H,5-7,18H2,1-4H3,(H,37,38)(H,35,36,41)/t26-/m0/s1
• InChIKey: GBARYLBQGVNFRK-SANMLTNESA-N
• XLogP: 7.71
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 167654514) is tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)OC(C)(C)C)nc1-c1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)ccn2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?

The InChIKey is GBARYLBQGVNFRK-SANMLTNESA-N. The full InChI is InChI=1S/C33H34ClN5O4/c1-20(40)28-29(38-30(37-28)26-7-5-6-18-39(26)32(42)43-33(2,3)4)22-8-10-23(11-9-22)31(41)36-27-19-24(16-17-35-27)21-12-14-25(34)15-13-21/h8-17,19,26H,5-7,18H2,1-4H3,(H,37,38)(H,35,36,41)/t26-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?

tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 600.12 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-acetyl-4-[4-[[4-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167654514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).