1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one

C31H46F3N3O2 — CID 143820382

IUPAC1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one
SMILESCC(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CCC(=O)CO.CCCCN.CF
InChIInChI=1S/C22H24F2N2.C4H11N.C4H8O2.CH3F/c1-15(22(2,3)4)21-25-20(18-12-17(23)10-11-19(18)24)14-26(21)13-16-8-6-5-7-9-16;1-2-3-4-5;1-2-4(6)3-5;1-2/h5-12,14-15H,13H2,1-4H3;2-5H2,1H3;5H,2-3H2,1H3;1H3
InChIKeyTYBLIYRCMLPKCB-UHFFFAOYSA-N
MW549.72 g/mol
LogP7.31
Rot. Bonds8

About 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one

1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one (PubChem CID 143820382) has the molecular formula C31H46F3N3O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one.

Molecular Properties

Compound Name1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one
PubChem CID143820382
Molecular FormulaC31H46F3N3O2
Molecular Weight549.72 g/mol
Exact Mass549.35
IUPAC Name1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one
SMILESCC(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CCC(=O)CO.CCCCN.CF
InChIInChI=1S/C22H24F2N2.C4H11N.C4H8O2.CH3F/c1-15(22(2,3)4)21-25-20(18-12-17(23)10-11-19(18)24)14-26(21)13-16-8-6-5-7-9-16;1-2-3-4-5;1-2-4(6)3-5;1-2/h5-12,14-15H,13H2,1-4H3;2-5H2,1H3;5H,2-3H2,1H3;1H3
InChIKeyTYBLIYRCMLPKCB-UHFFFAOYSA-N
XLogP7.31
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 76616089
N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 42641862
3-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propylcarbamic acid
CID 175108171
[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid
CID 175290372
[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylbut-3-enyl]carbamic acid
CID 90458663
N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide
CID 135140683
tert-butyl N-[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamate
CID 135140703
[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 175106030
benzyl-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamic acid
CID 68647474
(2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid
CID 158988408
tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
CID 135140952

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one?
The IUPAC name of 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one (CID 143820382) is 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one.
What is the SMILES notation for 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one?
The canonical SMILES for 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one is CC(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CCC(=O)CO.CCCCN.CF.
What is the InChIKey of 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one?
The InChIKey is TYBLIYRCMLPKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2.C4H11N.C4H8O2.CH3F/c1-15(22(2,3)4)21-25-20(18-12-17(23)10-11-19(18)24)14-26(21)13-16-8-6-5-7-9-16;1-2-3-4-5;1-2-4(6)3-5;1-2/h5-12,14-15H,13H2,1-4H3;2-5H2,1H3;5H,2-3H2,1H3;1H3.
What are the key properties of 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one?
1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one has a molecular weight of 549.72 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,5-difluorophenyl)-2-(3,3-dimethylbutan-2-yl)imidazole;butan-1-amine;fluoromethane;1-hydroxybutan-2-one is sourced from PubChem (CID 143820382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).