2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde

C25H28Cl2F3N3O — CID 145203553

IUPAC2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde
SMILESCC1CCN(C=O)CC1.Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl
InChIInChI=1S/C18H15Cl2F3N2.C7H13NO/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;1-7-2-4-8(6-9)5-3-7/h4-7H,8H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyICZVQWVMUSLFGV-UHFFFAOYSA-N
MW514.42 g/mol
LogP6.98
Rot. Bonds3

About 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde

2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde (PubChem CID 145203553) has the molecular formula C25H28Cl2F3N3O and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde
PubChem CID145203553
Molecular FormulaC25H28Cl2F3N3O
Molecular Weight514.42 g/mol
Exact Mass513.16
IUPAC Name2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde
SMILESCC1CCN(C=O)CC1.Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl
InChIInChI=1S/C18H15Cl2F3N2.C7H13NO/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;1-7-2-4-8(6-9)5-3-7/h4-7H,8H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyICZVQWVMUSLFGV-UHFFFAOYSA-N
XLogP6.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.42
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde?
The IUPAC name of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde (CID 145203553) is 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde.
What is the SMILES notation for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde?
The canonical SMILES for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde is CC1CCN(C=O)CC1.Cc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde?
The InChIKey is ICZVQWVMUSLFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2.C7H13NO/c1-9-4-5-13(19)12(16(9)20)8-15-24-17-10(2)6-11(18(21,22)23)7-14(17)25(15)3;1-7-2-4-8(6-9)5-3-7/h4-7H,8H2,1-3H3;6-7H,2-5H2,1H3.
What are the key properties of 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde?
2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde has a molecular weight of 514.42 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole;4-methylpiperidine-1-carbaldehyde is sourced from PubChem (CID 145203553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).