5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile

C22H16F3N3O3S — CID 25190915

IUPAC5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC
InChIInChI=1S/C22H16F3N3O3S/c1-29-17-7-15-16(8-18(17)30-2)28(12-27-15)21-9-19(20(10-26)32-21)31-11-13-5-3-4-6-14(13)22(23,24)25/h3-9,12H,11H2,1-2H3
InChIKeyPYVMYBZZIWFCPE-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.57
Rot. Bonds6

About 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile (PubChem CID 25190915) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
PubChem CID25190915
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC
InChIInChI=1S/C22H16F3N3O3S/c1-29-17-7-15-16(8-18(17)30-2)28(12-27-15)21-9-19(20(10-26)32-21)31-11-13-5-3-4-6-14(13)22(23,24)25/h3-9,12H,11H2,1-2H3
InChIKeyPYVMYBZZIWFCPE-UHFFFAOYSA-N
XLogP5.57
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile (CID 25190915) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile.
What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile is COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC.
What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The InChIKey is PYVMYBZZIWFCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-29-17-7-15-16(8-18(17)30-2)28(12-27-15)21-9-19(20(10-26)32-21)31-11-13-5-3-4-6-14(13)22(23,24)25/h3-9,12H,11H2,1-2H3.
What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile has a molecular weight of 459.45 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile is sourced from PubChem (CID 25190915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).