(3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide

C23H19FN4O2 — CID 118938290

IUPAC(3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESCc1cc2nc(NC(=O)C[C@](C)(O)c3ccc(F)cc3)n(C3=CC=C3)c2cc1C#N
InChIInChI=1S/C23H19FN4O2/c1-14-10-19-20(11-15(14)13-25)28(18-4-3-5-18)22(26-19)27-21(29)12-23(2,30)16-6-8-17(24)9-7-16/h3-11,30H,12H2,1-2H3,(H,26,27,29)/t23-/m0/s1
InChIKeyJMEAUUFALXKLCG-QHCPKHFHSA-N
MW402.43 g/mol
LogP4.00
Rot. Bonds5

About (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide

(3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide (PubChem CID 118938290) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
PubChem CID118938290
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name(3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESCc1cc2nc(NC(=O)C[C@](C)(O)c3ccc(F)cc3)n(C3=CC=C3)c2cc1C#N
InChIInChI=1S/C23H19FN4O2/c1-14-10-19-20(11-15(14)13-25)28(18-4-3-5-18)22(26-19)27-21(29)12-23(2,30)16-6-8-17(24)9-7-16/h3-11,30H,12H2,1-2H3,(H,26,27,29)/t23-/m0/s1
InChIKeyJMEAUUFALXKLCG-QHCPKHFHSA-N
XLogP4.00
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
(3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 129075727
N-[6-(2-hydroxypropan-2-yl)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(1-methylcyclopropyl)acetamide
CID 129064854
2-[2-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
CID 87270060
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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide (CID 118938290) is (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide is Cc1cc2nc(NC(=O)C[C@](C)(O)c3ccc(F)cc3)n(C3=CC=C3)c2cc1C#N.
What is the InChIKey of (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is JMEAUUFALXKLCG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-14-10-19-20(11-15(14)13-25)28(18-4-3-5-18)22(26-19)27-21(29)12-23(2,30)16-6-8-17(24)9-7-16/h3-11,30H,12H2,1-2H3,(H,26,27,29)/t23-/m0/s1.
What are the key properties of (3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
(3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 402.43 g/mol, XLogP of 4.00, 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-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 118938290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).