N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide

C21H23F2N3O — CID 23633673

IUPACN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23F2N3O/c1-13(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/h5-10,12-13H,11H2,1-4H3,(H,25,27)/t13-/m0/s1
InChIKeyFPGNKXCEPARJDI-ZDUSSCGKSA-N
MW371.43 g/mol
LogP4.49
Rot. Bonds4

About N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide (PubChem CID 23633673) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
PubChem CID23633673
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23F2N3O/c1-13(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/h5-10,12-13H,11H2,1-4H3,(H,25,27)/t13-/m0/s1
InChIKeyFPGNKXCEPARJDI-ZDUSSCGKSA-N
XLogP4.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide (CID 23633673) is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide is C[C@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide?
The InChIKey is FPGNKXCEPARJDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-13(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/h5-10,12-13H,11H2,1-4H3,(H,25,27)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide?
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide has a molecular weight of 371.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 23633673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).