N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide

C21H20F2N4O — CID 66649313

IUPACN-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
SMILESC[C@@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C21H20F2N4O/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(22)19(23)20(17)27/h4-9,12-13H,10H2,1-3H3,(H,26,28)/t13-/m1/s1
InChIKeySKAFVMHJNJDJAZ-CYBMUJFWSA-N
MW382.41 g/mol
LogP3.99
Rot. Bonds5

About N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide

N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide (PubChem CID 66649313) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
PubChem CID66649313
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC NameN-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide
SMILESC[C@@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C21H20F2N4O/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(22)19(23)20(17)27/h4-9,12-13H,10H2,1-3H3,(H,26,28)/t13-/m1/s1
InChIKeySKAFVMHJNJDJAZ-CYBMUJFWSA-N
XLogP3.99
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide (CID 66649313) is N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide is C[C@@H](NC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide?
The InChIKey is SKAFVMHJNJDJAZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F2N4O/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(22)19(23)20(17)27/h4-9,12-13H,10H2,1-3H3,(H,26,28)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide?
N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide has a molecular weight of 382.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]-2-(6,7-difluorobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 66649313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).