N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide

C26H22F5N3O2 — CID 143699963

IUPACN-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide
SMILESC=CC(F)(F)c1ccc2nc(C34CCCC(NC(=O)c5ccc(C(=O)C(F)(F)F)cc5)(C3)C4)[nH]c2c1
InChIInChI=1S/C26H22F5N3O2/c1-2-25(27,28)17-8-9-18-19(12-17)33-22(32-18)23-10-3-11-24(13-23,14-23)34-21(36)16-6-4-15(5-7-16)20(35)26(29,30)31/h2,4-9,12H,1,3,10-11,13-14H2,(H,32,33)(H,34,36)
InChIKeyOYTYIHOVUPNHQI-UHFFFAOYSA-N
MW503.47 g/mol
LogP5.97
Rot. Bonds6

About N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide

N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide (PubChem CID 143699963) has the molecular formula C26H22F5N3O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide
PubChem CID143699963
Molecular FormulaC26H22F5N3O2
Molecular Weight503.47 g/mol
Exact Mass503.16
IUPAC NameN-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide
SMILESC=CC(F)(F)c1ccc2nc(C34CCCC(NC(=O)c5ccc(C(=O)C(F)(F)F)cc5)(C3)C4)[nH]c2c1
InChIInChI=1S/C26H22F5N3O2/c1-2-25(27,28)17-8-9-18-19(12-17)33-22(32-18)23-10-3-11-24(13-23,14-23)34-21(36)16-6-4-15(5-7-16)20(35)26(29,30)31/h2,4-9,12H,1,3,10-11,13-14H2,(H,32,33)(H,34,36)
InChIKeyOYTYIHOVUPNHQI-UHFFFAOYSA-N
XLogP5.97
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide?
The IUPAC name of N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide (CID 143699963) is N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide.
What is the SMILES notation for N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide?
The canonical SMILES for N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide is C=CC(F)(F)c1ccc2nc(C34CCCC(NC(=O)c5ccc(C(=O)C(F)(F)F)cc5)(C3)C4)[nH]c2c1.
What is the InChIKey of N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide?
The InChIKey is OYTYIHOVUPNHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O2/c1-2-25(27,28)17-8-9-18-19(12-17)33-22(32-18)23-10-3-11-24(13-23,14-23)34-21(36)16-6-4-15(5-7-16)20(35)26(29,30)31/h2,4-9,12H,1,3,10-11,13-14H2,(H,32,33)(H,34,36).
What are the key properties of N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide?
N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide has a molecular weight of 503.47 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(1,1-difluoroprop-2-enyl)-1H-benzimidazol-2-yl]-1-bicyclo[3.1.1]heptanyl]-4-(2,2,2-trifluoroacetyl)benzamide is sourced from PubChem (CID 143699963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).