2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide

C21H20ClFN4O — CID 24850475

IUPAC2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1cnc2ccc(F)c(Cl)c21)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C21H20ClFN4O/c1-13(14-4-6-15(7-5-14)21(2,3)11-24)26-18(28)10-27-12-25-17-9-8-16(23)19(22)20(17)27/h4-9,12-13H,10H2,1-3H3,(H,26,28)/t13-/m0/s1
InChIKeyNKJAPDVSHONLBX-ZDUSSCGKSA-N
MW398.87 g/mol
LogP4.51
Rot. Bonds5

About 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide

2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide (PubChem CID 24850475) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide
PubChem CID24850475
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1cnc2ccc(F)c(Cl)c21)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C21H20ClFN4O/c1-13(14-4-6-15(7-5-14)21(2,3)11-24)26-18(28)10-27-12-25-17-9-8-16(23)19(22)20(17)27/h4-9,12-13H,10H2,1-3H3,(H,26,28)/t13-/m0/s1
InChIKeyNKJAPDVSHONLBX-ZDUSSCGKSA-N
XLogP4.51
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide with MolForge

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Related Compounds

N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
CID 66649313
2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
CID 24850172
N-[1-(4-tert-butylphenyl)ethyl]-2-(7-cyanobenzimidazol-1-yl)acetamide;N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
CID 69064572
2-(7-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
CID 24850433
N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633531
N-[1-(5-tert-butyl-2-pyridinyl)ethyl]-2-(7-fluorobenzimidazol-1-yl)acetamide
CID 23633745
2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile
CID 58298486
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 55379236
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42952638
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 7587615
2-(5,6-dimethylbenzimidazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 51865491

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide (CID 24850475) is 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide is C[C@H](NC(=O)Cn1cnc2ccc(F)c(Cl)c21)c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide?
The InChIKey is NKJAPDVSHONLBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-13(14-4-6-15(7-5-14)21(2,3)11-24)26-18(28)10-27-12-25-17-9-8-16(23)19(22)20(17)27/h4-9,12-13H,10H2,1-3H3,(H,26,28)/t13-/m0/s1.
What are the key properties of 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide?
2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide has a molecular weight of 398.87 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 24850475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).