N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide

C27H27FN4O — CID 138633852

IUPACN-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCC1)c1ccc2nc(C3CCCC(c4ccnc5ccc(F)cc45)C3)[nH]c2c1
InChIInChI=1S/C27H27FN4O/c28-19-8-10-23-22(15-19)21(11-12-29-23)16-3-1-4-17(13-16)26-31-24-9-7-18(14-25(24)32-26)27(33)30-20-5-2-6-20/h7-12,14-17,20H,1-6,13H2,(H,30,33)(H,31,32)
InChIKeyHXRZCNOLGHOMOP-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.97
Rot. Bonds4

About N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide

N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138633852) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide
PubChem CID138633852
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC NameN-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCC1)c1ccc2nc(C3CCCC(c4ccnc5ccc(F)cc45)C3)[nH]c2c1
InChIInChI=1S/C27H27FN4O/c28-19-8-10-23-22(15-19)21(11-12-29-23)16-3-1-4-17(13-16)26-31-24-9-7-18(14-25(24)32-26)27(33)30-20-5-2-6-20/h7-12,14-17,20H,1-6,13H2,(H,30,33)(H,31,32)
InChIKeyHXRZCNOLGHOMOP-UHFFFAOYSA-N
XLogP5.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[4-(6-fluoroquinolin-4-yl)cyclohexyl]benzamide
CID 121329957
N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 138664552
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide
CID 155322789
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 71095713
N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 87692653
N-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-2-phenylacetamide
CID 121329944
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-chloropyridine-3-carboxamide
CID 86638539
N-[(1R,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;hydrochloride
CID 68555119
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815
2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 138664012
N-[(3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 143699929
N-[(1S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 143700080

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide (CID 138633852) is N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide is O=C(NC1CCC1)c1ccc2nc(C3CCCC(c4ccnc5ccc(F)cc45)C3)[nH]c2c1.
What is the InChIKey of N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HXRZCNOLGHOMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c28-19-8-10-23-22(15-19)21(11-12-29-23)16-3-1-4-17(13-16)26-31-24-9-7-18(14-25(24)32-26)27(33)30-20-5-2-6-20/h7-12,14-17,20H,1-6,13H2,(H,30,33)(H,31,32).
What are the key properties of N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide?
N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[3-(6-fluoroquinolin-4-yl)cyclohexyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138633852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).