2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile

C26H27F3N4O3 — CID 167552941

IUPAC2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile
SMILESCOc1cc(-n2cnc3cc(C4CCN(CC#N)CC4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C26H27F3N4O3/c1-35-23-14-19(15-24(36-2)25(23)22(34)5-8-26(27,28)29)33-16-31-20-13-18(3-4-21(20)33)17-6-10-32(11-7-17)12-9-30/h3-4,13-17H,5-8,10-12H2,1-2H3
InChIKeyCQKZOXSLPRDEDH-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.27
Rot. Bonds8

About 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile

2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile (PubChem CID 167552941) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile
PubChem CID167552941
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile
SMILESCOc1cc(-n2cnc3cc(C4CCN(CC#N)CC4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C26H27F3N4O3/c1-35-23-14-19(15-24(36-2)25(23)22(34)5-8-26(27,28)29)33-16-31-20-13-18(3-4-21(20)33)17-6-10-32(11-7-17)12-9-30/h3-4,13-17H,5-8,10-12H2,1-2H3
InChIKeyCQKZOXSLPRDEDH-UHFFFAOYSA-N
XLogP5.27
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile 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 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile (CID 167552941) is 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile is COc1cc(-n2cnc3cc(C4CCN(CC#N)CC4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F.
What is the InChIKey of 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile?
The InChIKey is CQKZOXSLPRDEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-35-23-14-19(15-24(36-2)25(23)22(34)5-8-26(27,28)29)33-16-31-20-13-18(3-4-21(20)33)17-6-10-32(11-7-17)12-9-30/h3-4,13-17H,5-8,10-12H2,1-2H3.
What are the key properties of 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile?
2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile has a molecular weight of 500.52 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 167552941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).