(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one

C28H33FN2O2 — CID 153346064

IUPAC(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one
SMILESC[C@](O)(CC(=O)CCCCc1nc2cc(F)c(C3CC3)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C28H33FN2O2/c1-28(33,20-8-3-2-4-9-20)18-22(32)12-5-6-13-27-30-25-17-24(29)23(19-14-15-19)16-26(25)31(27)21-10-7-11-21/h2-4,8-9,16-17,19,21,33H,5-7,10-15,18H2,1H3/t28-/m0/s1
InChIKeyUQJOJUJAFYTYOA-NDEPHWFRSA-N
MW448.58 g/mol
LogP6.36
Rot. Bonds10

About (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one

(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one (PubChem CID 153346064) has the molecular formula C28H33FN2O2 and a molecular weight of 448.58 g/mol. Its IUPAC name is (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one.

Molecular Properties

Compound Name(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one
PubChem CID153346064
Molecular FormulaC28H33FN2O2
Molecular Weight448.58 g/mol
Exact Mass448.25
IUPAC Name(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one
SMILESC[C@](O)(CC(=O)CCCCc1nc2cc(F)c(C3CC3)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C28H33FN2O2/c1-28(33,20-8-3-2-4-9-20)18-22(32)12-5-6-13-27-30-25-17-24(29)23(19-14-15-19)16-26(25)31(27)21-10-7-11-21/h2-4,8-9,16-17,19,21,33H,5-7,10-15,18H2,1H3/t28-/m0/s1
InChIKeyUQJOJUJAFYTYOA-NDEPHWFRSA-N
XLogP6.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one with MolForge

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Launch Full Analysis

Related Compounds

8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one
CID 139518576
3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile
CID 139518177
8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 139518194
8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
CID 139518222
3-cyclobutyl-5-cyclopropyl-2-[8-fluoro-7-(fluoromethyl)-7-hydroxy-5-oxooctyl]benzimidazole-4-carbonitrile
CID 139518476
8-[3-cyclobutyl-6-cyclopropyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518484
2-cyclopropyl-8-[5,6-difluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-hydroxyoctan-4-one
CID 139518573
(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
CID 139518317
5-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-1-(trifluoromethylsulfanyl)pentan-2-one
CID 139518355
1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one
CID 139518094
8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one
CID 139518170
8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518479

Frequently Asked Questions

What is the IUPAC name of (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one?
The IUPAC name of (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one (CID 153346064) is (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one.
What is the SMILES notation for (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one?
The canonical SMILES for (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one is C[C@](O)(CC(=O)CCCCc1nc2cc(F)c(C3CC3)cc2n1C1CCC1)c1ccccc1.
What is the InChIKey of (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one?
The InChIKey is UQJOJUJAFYTYOA-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33FN2O2/c1-28(33,20-8-3-2-4-9-20)18-22(32)12-5-6-13-27-30-25-17-24(29)23(19-14-15-19)16-26(25)31(27)21-10-7-11-21/h2-4,8-9,16-17,19,21,33H,5-7,10-15,18H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one?
(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one has a molecular weight of 448.58 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one is sourced from PubChem (CID 153346064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).