2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile

C22H20ClF2N3O — CID 58298486

IUPAC2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile
SMILESCC(CC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C#N)c(Cl)c1
InChIInChI=1S/C22H20ClF2N3O/c1-13(14-4-5-16(17(23)9-14)22(2,3)11-26)8-15(29)10-28-12-27-19-7-6-18(24)20(25)21(19)28/h4-7,9,12-13H,8,10H2,1-3H3
InChIKeyJKCLGFFKNSKVLF-UHFFFAOYSA-N
MW415.87 g/mol
LogP5.53
Rot. Bonds6

About 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile

2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile (PubChem CID 58298486) has the molecular formula C22H20ClF2N3O and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile
PubChem CID58298486
Molecular FormulaC22H20ClF2N3O
Molecular Weight415.87 g/mol
Exact Mass415.13
IUPAC Name2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile
SMILESCC(CC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C#N)c(Cl)c1
InChIInChI=1S/C22H20ClF2N3O/c1-13(14-4-5-16(17(23)9-14)22(2,3)11-26)8-15(29)10-28-12-27-19-7-6-18(24)20(25)21(19)28/h4-7,9,12-13H,8,10H2,1-3H3
InChIKeyJKCLGFFKNSKVLF-UHFFFAOYSA-N
XLogP5.53
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.87
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile (CID 58298486) is 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile is CC(CC(=O)Cn1cnc2ccc(F)c(F)c21)c1ccc(C(C)(C)C#N)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is JKCLGFFKNSKVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O/c1-13(14-4-5-16(17(23)9-14)22(2,3)11-26)8-15(29)10-28-12-27-19-7-6-18(24)20(25)21(19)28/h4-7,9,12-13H,8,10H2,1-3H3.
What are the key properties of 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile?
2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 415.87 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[5-(6,7-difluorobenzimidazol-1-yl)-4-oxopentan-2-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58298486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).