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

C43H47F2N7O2 — CID 69064572

IUPACN-[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
SMILESCC(NC(=O)Cn1cnc2cccc(C#N)c21)c1ccc(C(C)(C)C)cc1.C[C@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24N4O.C21H23F2N3O/c1-15(16-8-10-18(11-9-16)22(2,3)4)25-20(27)13-26-14-24-19-7-5-6-17(12-23)21(19)26;1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-11,14-15H,13H2,1-4H3,(H,25,27);5-10,12-13H,11H2,1-4H3,(H,25,27)/t;13-/m.0/s1
InChIKeyPFUQLYKTROKGMP-RSJBZBQMSA-N
MW731.89 g/mol
LogP8.57
Rot. Bonds8

About 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

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 (PubChem CID 69064572) has the molecular formula C43H47F2N7O2 and a molecular weight of 731.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID69064572
Molecular FormulaC43H47F2N7O2
Molecular Weight731.89 g/mol
Exact Mass731.38
IUPAC NameN-[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
SMILESCC(NC(=O)Cn1cnc2cccc(C#N)c21)c1ccc(C(C)(C)C)cc1.C[C@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24N4O.C21H23F2N3O/c1-15(16-8-10-18(11-9-16)22(2,3)4)25-20(27)13-26-14-24-19-7-5-6-17(12-23)21(19)26;1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-11,14-15H,13H2,1-4H3,(H,25,27);5-10,12-13H,11H2,1-4H3,(H,25,27)/t;13-/m.0/s1
InChIKeyPFUQLYKTROKGMP-RSJBZBQMSA-N
XLogP8.57
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-cyanobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
CID 24850433
2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[(1S)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]acetamide
CID 24850475
2-(7-chloro-6-fluorobenzimidazol-1-yl)-N-[1-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]acetamide
CID 24850172
N-[1-(5-tert-butyl-2-pyridinyl)ethyl]-2-(7-fluorobenzimidazol-1-yl)acetamide
CID 23633745
N-[1-[4-[chloro(difluoro)methyl]phenyl]ethyl]-2-(7-nitrobenzimidazol-1-yl)acetamide
CID 23633531
2-(7-cyanobenzimidazol-1-yl)-N-[1-[5-(2-cyanopropan-2-yl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]ethyl]acetamide;molecular hydrogen
CID 143625133
N-[[4-(2-aminopropan-2-yl)-3-fluorophenyl]methyl]-2-(7-cyanobenzimidazol-1-yl)acetamide
CID 71125104
N-[1-[4-(1-cyanocyclohexyl)phenyl]ethyl]-2-(7-methylbenzimidazol-1-yl)acetamide
CID 143625155
2-(7-acetylbenzimidazol-1-yl)-N-[1-[4-(1,3-difluoropropan-2-yloxy)phenyl]ethyl]acetamide
CID 23634328
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile
CID 58298486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)Cn1cnc2cccc(C#N)c21)c1ccc(C(C)(C)C)cc1.C[C@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is PFUQLYKTROKGMP-RSJBZBQMSA-N. The full InChI is InChI=1S/C22H24N4O.C21H23F2N3O/c1-15(16-8-10-18(11-9-16)22(2,3)4)25-20(27)13-26-14-24-19-7-5-6-17(12-23)21(19)26;1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-11,14-15H,13H2,1-4H3,(H,25,27);5-10,12-13H,11H2,1-4H3,(H,25,27)/t;13-/m.0/s1.
What are the key properties of 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?
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 has a molecular weight of 731.89 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69064572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).