2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile

C20H18ClF3N4O — CID 118059164

IUPAC2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(OC)cc(C)c(Cl)c1C)C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O/c1-10-7-15(29-4)16(11(2)17(10)21)19(26-3,20(22,23)24)18-27-13-6-5-12(9-25)8-14(13)28-18/h5-8,26H,1-4H3,(H,27,28)
InChIKeyWMTQFLCFOLOPDJ-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.74
Rot. Bonds4

About 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile

2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 118059164) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
PubChem CID118059164
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile
SMILESCNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(OC)cc(C)c(Cl)c1C)C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O/c1-10-7-15(29-4)16(11(2)17(10)21)19(26-3,20(22,23)24)18-27-13-6-5-12(9-25)8-14(13)28-18/h5-8,26H,1-4H3,(H,27,28)
InChIKeyWMTQFLCFOLOPDJ-UHFFFAOYSA-N
XLogP4.74
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,2,2-trifluoro-1-methoxy-1-(2-methoxy-4,6-dimethylphenyl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 118049871
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604
2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 90057030
[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
CID 126733642
2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
CID 86701662
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
2-(2,3-dichlorophenyl)-3H-benzimidazole-5-carbonitrile
CID 78908144
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazole-5-carbonitrile
CID 162764976

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile (CID 118059164) is 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile is CNC(c1nc2ccc(C#N)cc2[nH]1)(c1c(OC)cc(C)c(Cl)c1C)C(F)(F)F.
What is the InChIKey of 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is WMTQFLCFOLOPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-10-7-15(29-4)16(11(2)17(10)21)19(26-3,20(22,23)24)18-27-13-6-5-12(9-25)8-14(13)28-18/h5-8,26H,1-4H3,(H,27,28).
What are the key properties of 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile?
2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 422.84 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2,2-trifluoro-1-(methylamino)ethyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 118059164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).