2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide

C₃₀H₃₃FN₄O₂ — CID 155322789

About 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide

2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 155322789) has the molecular formula C₃₀H₃₃FN₄O₂ and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 155322789
• Molecular Formula: C₃₀H₃₃FN₄O₂
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.26
• IUPAC Name: 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide
• SMILES: C[C@@H](c1nc2ccc(C(=O)NCC3(O)CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
• InChI: InChI=1S/C30H33FN4O2/c1-18(19-3-5-20(6-4-19)23-11-14-32-25-10-8-22(31)16-24(23)25)28-34-26-9-7-21(15-27(26)35-28)29(36)33-17-30(37)12-2-13-30/h7-11,14-16,18-20,37H,2-6,12-13,17H2,1H3,(H,33,36)(H,34,35)/t18-,19?,20?/m1/s1
• InChIKey: FRFVUXPWGSNIRB-XEVCZEQESA-N
• XLogP: 5.97
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide (CID 155322789) is 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide is C[C@@H](c1nc2ccc(C(=O)NCC3(O)CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.

What is the InChIKey of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is FRFVUXPWGSNIRB-XEVCZEQESA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-18(19-3-5-20(6-4-19)23-11-14-32-25-10-8-22(31)16-24(23)25)28-34-26-9-7-21(15-27(26)35-28)29(36)33-17-30(37)12-2-13-30/h7-11,14-16,18-20,37H,2-6,12-13,17H2,1H3,(H,33,36)(H,34,35)/t18-,19?,20?/m1/s1.

What are the key properties of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide?

2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 155322789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155322789 — identifiers, structure, computed properties (public domain)

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