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

C24H20F3N3O4S — CID 11584228

IUPAC5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
SMILESCOc1cc2c(cc1OCCCO)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1
InChIInChI=1S/C24H20F3N3O4S/c1-32-19-10-18-17(9-20(19)33-8-4-7-31)29-14-30(18)23-11-21(22(12-28)35-23)34-13-15-5-2-3-6-16(15)24(25,26)27/h2-3,5-6,9-11,14,31H,4,7-8,13H2,1H3
InChIKeyLXHBSNWDSKZOSV-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.33
Rot. Bonds9

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

5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile (PubChem CID 11584228) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
PubChem CID11584228
Molecular FormulaC24H20F3N3O4S
Molecular Weight503.50 g/mol
Exact Mass503.11
IUPAC Name5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile
SMILESCOc1cc2c(cc1OCCCO)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1
InChIInChI=1S/C24H20F3N3O4S/c1-32-19-10-18-17(9-20(19)33-8-4-7-31)29-14-30(18)23-11-21(22(12-28)35-23)34-13-15-5-2-3-6-16(15)24(25,26)27/h2-3,5-6,9-11,14,31H,4,7-8,13H2,1H3
InChIKeyLXHBSNWDSKZOSV-UHFFFAOYSA-N
XLogP5.33
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The IUPAC name of 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile (CID 11584228) is 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The canonical SMILES for 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile is COc1cc2c(cc1OCCCO)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1.
What is the InChIKey of 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
The InChIKey is LXHBSNWDSKZOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-32-19-10-18-17(9-20(19)33-8-4-7-31)29-14-30(18)23-11-21(22(12-28)35-23)34-13-15-5-2-3-6-16(15)24(25,26)27/h2-3,5-6,9-11,14,31H,4,7-8,13H2,1H3.
What are the key properties of 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile?
5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile has a molecular weight of 503.50 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-hydroxypropoxy)-6-methoxybenzimidazol-1-yl]-3-[[2-(trifluoromethyl)phenyl]methoxy]thiophene-2-carbonitrile is sourced from PubChem (CID 11584228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).