2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile

C27H30FN3O2 — CID 139518213

IUPAC2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
SMILESCC1(n2c(CCCCC(=O)C[C@@](C)(O)c3ccc(F)cc3)nc3ccc(C#N)cc32)CCC1
InChIInChI=1S/C27H30FN3O2/c1-26(14-5-15-26)31-24-16-19(18-29)8-13-23(24)30-25(31)7-4-3-6-22(32)17-27(2,33)20-9-11-21(28)12-10-20/h8-13,16,33H,3-7,14-15,17H2,1-2H3/t27-/m1/s1
InChIKeyBFFZCOJEIRPHPR-HHHXNRCGSA-N
MW447.55 g/mol
LogP5.53
Rot. Bonds9

About 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile

2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile (PubChem CID 139518213) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
PubChem CID139518213
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile
SMILESCC1(n2c(CCCCC(=O)C[C@@](C)(O)c3ccc(F)cc3)nc3ccc(C#N)cc32)CCC1
InChIInChI=1S/C27H30FN3O2/c1-26(14-5-15-26)31-24-16-19(18-29)8-13-23(24)30-25(31)7-4-3-6-22(32)17-27(2,33)20-9-11-21(28)12-10-20/h8-13,16,33H,3-7,14-15,17H2,1-2H3/t27-/m1/s1
InChIKeyBFFZCOJEIRPHPR-HHHXNRCGSA-N
XLogP5.53
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile (CID 139518213) is 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile is CC1(n2c(CCCCC(=O)C[C@@](C)(O)c3ccc(F)cc3)nc3ccc(C#N)cc32)CCC1.
What is the InChIKey of 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile?
The InChIKey is BFFZCOJEIRPHPR-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-26(14-5-15-26)31-24-16-19(18-29)8-13-23(24)30-25(31)7-4-3-6-22(32)17-27(2,33)20-9-11-21(28)12-10-20/h8-13,16,33H,3-7,14-15,17H2,1-2H3/t27-/m1/s1.
What are the key properties of 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile?
2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile has a molecular weight of 447.55 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-(4-fluorophenyl)-7-hydroxy-5-oxooctyl]-3-(1-methylcyclobutyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 139518213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).