2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile

C22H15F3N4O2S — CID 112821822

IUPAC2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)C(C#N)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H15F3N4O2S/c1-12-20(32-18(27-12)11-31-14-8-6-13(23)7-9-14)19(30)15(10-26)21-28-16-4-2-3-5-17(16)29(21)22(24)25/h2-9,15,22H,11H2,1H3
InChIKeyXJHCNXIBKVKZFY-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.40
Rot. Bonds7

About 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile

2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile (PubChem CID 112821822) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile
PubChem CID112821822
Molecular FormulaC22H15F3N4O2S
Molecular Weight456.45 g/mol
Exact Mass456.09
IUPAC Name2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)C(C#N)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H15F3N4O2S/c1-12-20(32-18(27-12)11-31-14-8-6-13(23)7-9-14)19(30)15(10-26)21-28-16-4-2-3-5-17(16)29(21)22(24)25/h2-9,15,22H,11H2,1H3
InChIKeyXJHCNXIBKVKZFY-UHFFFAOYSA-N
XLogP5.40
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile?
The IUPAC name of 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile (CID 112821822) is 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile is Cc1nc(COc2ccc(F)cc2)sc1C(=O)C(C#N)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile?
The InChIKey is XJHCNXIBKVKZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c1-12-20(32-18(27-12)11-31-14-8-6-13(23)7-9-14)19(30)15(10-26)21-28-16-4-2-3-5-17(16)29(21)22(24)25/h2-9,15,22H,11H2,1H3.
What are the key properties of 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile?
2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile has a molecular weight of 456.45 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)benzimidazol-2-yl]-3-[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 112821822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).