2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide

C25H25F3N4O — CID 44524046

IUPAC2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide
SMILESCC(C)CCN(Cc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1C#N
InChIInChI=1S/C25H25F3N4O/c1-18(2)10-11-31(24(33)23-9-4-3-7-20(23)13-29)16-22-14-30-17-32(22)15-19-6-5-8-21(12-19)25(26,27)28/h3-9,12,14,17-18H,10-11,15-16H2,1-2H3
InChIKeyQTEFBGKLLQBYEJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.51
Rot. Bonds8

About 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide

2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide (PubChem CID 44524046) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide
PubChem CID44524046
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide
SMILESCC(C)CCN(Cc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1C#N
InChIInChI=1S/C25H25F3N4O/c1-18(2)10-11-31(24(33)23-9-4-3-7-20(23)13-29)16-22-14-30-17-32(22)15-19-6-5-8-21(12-19)25(26,27)28/h3-9,12,14,17-18H,10-11,15-16H2,1-2H3
InChIKeyQTEFBGKLLQBYEJ-UHFFFAOYSA-N
XLogP5.51
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide?
The IUPAC name of 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide (CID 44524046) is 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide is CC(C)CCN(Cc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1C#N.
What is the InChIKey of 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide?
The InChIKey is QTEFBGKLLQBYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-18(2)10-11-31(24(33)23-9-4-3-7-20(23)13-29)16-22-14-30-17-32(22)15-19-6-5-8-21(12-19)25(26,27)28/h3-9,12,14,17-18H,10-11,15-16H2,1-2H3.
What are the key properties of 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide?
2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide has a molecular weight of 454.50 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methylbutyl)-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]benzamide is sourced from PubChem (CID 44524046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).