3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide

C21H20F6N6O — CID 175873662

IUPAC3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
SMILESCC(C)(CC(c1cc(C(N)=O)n(CCC(F)(F)F)n1)c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C21H20F6N6O/c1-19(2,21(25,26)27)9-12(18-30-13-4-3-11(10-28)7-15(13)31-18)14-8-16(17(29)34)33(32-14)6-5-20(22,23)24/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyKMUBVCNNNMWSEF-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.79
Rot. Bonds7

About 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide

3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide (PubChem CID 175873662) has the molecular formula C21H20F6N6O and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
PubChem CID175873662
Molecular FormulaC21H20F6N6O
Molecular Weight486.42 g/mol
Exact Mass486.16
IUPAC Name3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide
SMILESCC(C)(CC(c1cc(C(N)=O)n(CCC(F)(F)F)n1)c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F
InChIInChI=1S/C21H20F6N6O/c1-19(2,21(25,26)27)9-12(18-30-13-4-3-11(10-28)7-15(13)31-18)14-8-16(17(29)34)33(32-14)6-5-20(22,23)24/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,29,34)(H,30,31)
InChIKeyKMUBVCNNNMWSEF-UHFFFAOYSA-N
XLogP4.79
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The IUPAC name of 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide (CID 175873662) is 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide is CC(C)(CC(c1cc(C(N)=O)n(CCC(F)(F)F)n1)c1nc2ccc(C#N)cc2[nH]1)C(F)(F)F.
What is the InChIKey of 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
The InChIKey is KMUBVCNNNMWSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N6O/c1-19(2,21(25,26)27)9-12(18-30-13-4-3-11(10-28)7-15(13)31-18)14-8-16(17(29)34)33(32-14)6-5-20(22,23)24/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,29,34)(H,30,31).
What are the key properties of 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide?
3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide has a molecular weight of 486.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-cyano-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3,3-dimethylbutyl]-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175873662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).