N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide

C17H20F2N6O — CID 167972247

IUPACN-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide
SMILESCC(C)(C(=O)NCCCc1cn(-c2ccc3nc[nH]c3c2)nn1)C(F)F
InChIInChI=1S/C17H20F2N6O/c1-17(2,15(18)19)16(26)20-7-3-4-11-9-25(24-23-11)12-5-6-13-14(8-12)22-10-21-13/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,20,26)(H,21,22)
InChIKeyMADAREYIGWIZNQ-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.48
Rot. Bonds7

About N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide

N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide (PubChem CID 167972247) has the molecular formula C17H20F2N6O and a molecular weight of 362.38 g/mol. Its IUPAC name is N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide
PubChem CID167972247
Molecular FormulaC17H20F2N6O
Molecular Weight362.38 g/mol
Exact Mass362.17
IUPAC NameN-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide
SMILESCC(C)(C(=O)NCCCc1cn(-c2ccc3nc[nH]c3c2)nn1)C(F)F
InChIInChI=1S/C17H20F2N6O/c1-17(2,15(18)19)16(26)20-7-3-4-11-9-25(24-23-11)12-5-6-13-14(8-12)22-10-21-13/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,20,26)(H,21,22)
InChIKeyMADAREYIGWIZNQ-UHFFFAOYSA-N
XLogP2.48
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide (CID 167972247) is N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide is CC(C)(C(=O)NCCCc1cn(-c2ccc3nc[nH]c3c2)nn1)C(F)F.
What is the InChIKey of N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide?
The InChIKey is MADAREYIGWIZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O/c1-17(2,15(18)19)16(26)20-7-3-4-11-9-25(24-23-11)12-5-6-13-14(8-12)22-10-21-13/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,20,26)(H,21,22).
What are the key properties of N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide?
N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide has a molecular weight of 362.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3H-benzimidazol-5-yl)triazol-4-yl]propyl]-3,3-difluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 167972247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).