N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide

C17H20F3N3O — CID 110429504

IUPACN-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide
SMILESCn1ccnc1C(NC(=O)C(F)(F)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20F3N3O/c1-16(2,3)12-7-5-11(6-8-12)13(14-21-9-10-23(14)4)22-15(24)17(18,19)20/h5-10,13H,1-4H3,(H,22,24)
InChIKeyFDOOUUYOXSNIPM-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.49
Rot. Bonds3

About N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide

N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 110429504) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide
PubChem CID110429504
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC NameN-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide
SMILESCn1ccnc1C(NC(=O)C(F)(F)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20F3N3O/c1-16(2,3)12-7-5-11(6-8-12)13(14-21-9-10-23(14)4)22-15(24)17(18,19)20/h5-10,13H,1-4H3,(H,22,24)
InChIKeyFDOOUUYOXSNIPM-UHFFFAOYSA-N
XLogP3.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)sulfanyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55500150
N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 110429521
3-amino-2,2-dimethyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 115426635
N-[(1-methylimidazol-2-yl)-(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 110429323
4-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzene-1,4-dicarboxamide
CID 51272974
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-iodobenzamide
CID 46685190
(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 97433264
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylbutanamide
CID 51331957
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(trifluoromethylsulfonyl)benzamide
CID 46569284
3-(4-fluorophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
CID 55925130
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide (CID 110429504) is N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide is Cn1ccnc1C(NC(=O)C(F)(F)F)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is FDOOUUYOXSNIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-16(2,3)12-7-5-11(6-8-12)13(14-21-9-10-23(14)4)22-15(24)17(18,19)20/h5-10,13H,1-4H3,(H,22,24).
What are the key properties of N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide?
N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 339.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 110429504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).