(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide

C23H23FN4O2 — CID 118938248

IUPAC(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESCC1(n2c(NC(=O)C[C@](C)(O)c3ccc(F)cc3)nc3ccc(C#N)cc32)CCC1
InChIInChI=1S/C23H23FN4O2/c1-22(10-3-11-22)28-19-12-15(14-25)4-9-18(19)26-21(28)27-20(29)13-23(2,30)16-5-7-17(24)8-6-16/h4-9,12,30H,3,10-11,13H2,1-2H3,(H,26,27,29)/t23-/m0/s1
InChIKeyLTZNCUQIJSKSIT-QHCPKHFHSA-N
MW406.46 g/mol
LogP4.18
Rot. Bonds5

About (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide

(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide (PubChem CID 118938248) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
PubChem CID118938248
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESCC1(n2c(NC(=O)C[C@](C)(O)c3ccc(F)cc3)nc3ccc(C#N)cc32)CCC1
InChIInChI=1S/C23H23FN4O2/c1-22(10-3-11-22)28-19-12-15(14-25)4-9-18(19)26-21(28)27-20(29)13-23(2,30)16-5-7-17(24)8-6-16/h4-9,12,30H,3,10-11,13H2,1-2H3,(H,26,27,29)/t23-/m0/s1
InChIKeyLTZNCUQIJSKSIT-QHCPKHFHSA-N
XLogP4.18
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide with MolForge

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Related Compounds

2-[4-(2-hydroxypropan-2-yl)anilino]-3H-benzimidazole-5-carbonitrile
CID 70693142
3-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-N-methylpropanamide
CID 118519260
2-[3-Ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]acetamide
CID 126726535
N-[1-(3,5-difluorophenyl)-6-(trifluoromethyl)benzimidazol-2-yl]-2-(1-hydroxycyclobutyl)acetamide
CID 118938160
(3R)-N-[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938180
N-[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938181
(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938184
N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938186
(3S)-N-(6-chloro-1-cyclobutylbenzimidazol-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938188
(3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938190
N-(6-chloro-1-cyclobutylbenzimidazol-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938192
N-[1-(cyclobutadienyl)-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 118938198

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide (CID 118938248) is (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide is CC1(n2c(NC(=O)C[C@](C)(O)c3ccc(F)cc3)nc3ccc(C#N)cc32)CCC1.
What is the InChIKey of (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is LTZNCUQIJSKSIT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-22(10-3-11-22)28-19-12-15(14-25)4-9-18(19)26-21(28)27-20(29)13-23(2,30)16-5-7-17(24)8-6-16/h4-9,12,30H,3,10-11,13H2,1-2H3,(H,26,27,29)/t23-/m0/s1.
What are the key properties of (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 406.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 118938248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).