tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

C29H32FN3O2 — CID 138664306

About tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138664306) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 138664306
• Molecular Formula: C29H32FN3O2
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.25
• IUPAC Name: tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
• SMILES: CC(c1nc2ccc(C(=O)OC(C)(C)C)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
• InChI: InChI=1S/C29H32FN3O2/c1-17(27-32-25-11-9-20(15-26(25)33-27)28(34)35-29(2,3)4)18-5-7-19(8-6-18)22-13-14-31-24-12-10-21(30)16-23(22)24/h9-19H,5-8H2,1-4H3,(H,32,33)
• InChIKey: DZRVJIHWWROANA-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 138664306) is tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is CC(c1nc2ccc(C(=O)OC(C)(C)C)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.

What is the InChIKey of tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?

The InChIKey is DZRVJIHWWROANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-17(27-32-25-11-9-20(15-26(25)33-27)28(34)35-29(2,3)4)18-5-7-19(8-6-18)22-13-14-31-24-12-10-21(30)16-23(22)24/h9-19H,5-8H2,1-4H3,(H,32,33).

What are the key properties of tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?

tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 473.59 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138664306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).