2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile

C23H19Cl2F3N4O — CID 145206446

IUPAC2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile
SMILESC=C(c1ccc(Cl)c(Cc2nc3c(C(F)(F)F)cc(C#N)cc3n2C)c1Cl)N1CCOCC1
InChIInChI=1S/C23H19Cl2F3N4O/c1-13(32-5-7-33-8-6-32)15-3-4-18(24)16(21(15)25)11-20-30-22-17(23(26,27)28)9-14(12-29)10-19(22)31(20)2/h3-4,9-10H,1,5-8,11H2,2H3
InChIKeyBLULDOXUEWXRGI-UHFFFAOYSA-N
MW495.33 g/mol
LogP5.66
Rot. Bonds4

About 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile

2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile (PubChem CID 145206446) has the molecular formula C23H19Cl2F3N4O and a molecular weight of 495.33 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile
PubChem CID145206446
Molecular FormulaC23H19Cl2F3N4O
Molecular Weight495.33 g/mol
Exact Mass494.09
IUPAC Name2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile
SMILESC=C(c1ccc(Cl)c(Cc2nc3c(C(F)(F)F)cc(C#N)cc3n2C)c1Cl)N1CCOCC1
InChIInChI=1S/C23H19Cl2F3N4O/c1-13(32-5-7-33-8-6-32)15-3-4-18(24)16(21(15)25)11-20-30-22-17(23(26,27)28)9-14(12-29)10-19(22)31(20)2/h3-4,9-10H,1,5-8,11H2,2H3
InChIKeyBLULDOXUEWXRGI-UHFFFAOYSA-N
XLogP5.66
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile (CID 145206446) is 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile is C=C(c1ccc(Cl)c(Cc2nc3c(C(F)(F)F)cc(C#N)cc3n2C)c1Cl)N1CCOCC1.
What is the InChIKey of 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile?
The InChIKey is BLULDOXUEWXRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4O/c1-13(32-5-7-33-8-6-32)15-3-4-18(24)16(21(15)25)11-20-30-22-17(23(26,27)28)9-14(12-29)10-19(22)31(20)2/h3-4,9-10H,1,5-8,11H2,2H3.
What are the key properties of 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile?
2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile has a molecular weight of 495.33 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-(1-morpholin-4-ylethenyl)phenyl]methyl]-3-methyl-7-(trifluoromethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 145206446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).