N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole

C29H27F7N6O — CID 158244433

IUPACN,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole
SMILESCC(=O)N(C)C.CC1=CN=CC1.Cc1cncn1-c1cc(C#N)cc(C(F)(F)F)c1.N#Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3.C8H3F4N.C5H7N.C4H9NO/c1-8-6-17-7-18(8)11-3-9(5-16)2-10(4-11)12(13,14)15;9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5-2-3-6-4-5;1-4(6)5(2)3/h2-4,6-7H,1H3;1-3H;3-4H,2H2,1H3;1-3H3
InChIKeyGFYGUTCJFDJQGE-UHFFFAOYSA-N
MW608.56 g/mol
LogP7.25
Rot. Bonds1

About N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole

N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole (PubChem CID 158244433) has the molecular formula C29H27F7N6O and a molecular weight of 608.56 g/mol. Its IUPAC name is N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole.

Molecular Properties

Compound NameN,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole
PubChem CID158244433
Molecular FormulaC29H27F7N6O
Molecular Weight608.56 g/mol
Exact Mass608.21
IUPAC NameN,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole
SMILESCC(=O)N(C)C.CC1=CN=CC1.Cc1cncn1-c1cc(C#N)cc(C(F)(F)F)c1.N#Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N3.C8H3F4N.C5H7N.C4H9NO/c1-8-6-17-7-18(8)11-3-9(5-16)2-10(4-11)12(13,14)15;9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5-2-3-6-4-5;1-4(6)5(2)3/h2-4,6-7H,1H3;1-3H;3-4H,2H2,1H3;1-3H3
InChIKeyGFYGUTCJFDJQGE-UHFFFAOYSA-N
XLogP7.25
TPSA98.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole?
The IUPAC name of N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole (CID 158244433) is N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole.
What is the SMILES notation for N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole?
The canonical SMILES for N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole is CC(=O)N(C)C.CC1=CN=CC1.Cc1cncn1-c1cc(C#N)cc(C(F)(F)F)c1.N#Cc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole?
The InChIKey is GFYGUTCJFDJQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3.C8H3F4N.C5H7N.C4H9NO/c1-8-6-17-7-18(8)11-3-9(5-16)2-10(4-11)12(13,14)15;9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5-2-3-6-4-5;1-4(6)5(2)3/h2-4,6-7H,1H3;1-3H;3-4H,2H2,1H3;1-3H3.
What are the key properties of N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole?
N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole has a molecular weight of 608.56 g/mol, XLogP of 7.25, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylacetamide;3-fluoro-5-(trifluoromethyl)benzonitrile;3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzonitrile;4-methyl-3H-pyrrole is sourced from PubChem (CID 158244433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).