2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde

C22H21Cl2F3N4O — CID 156678544

IUPAC2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde
SMILESCc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C3CNCCN3C=O)c1Cl)n2C
InChIInChI=1S/C22H21Cl2F3N4O/c1-12-7-13(22(25,26)27)8-17-21(12)29-19(30(17)2)9-15-16(23)4-3-14(20(15)24)18-10-28-5-6-31(18)11-32/h3-4,7-8,11,18,28H,5-6,9-10H2,1-2H3
InChIKeyPHFYFDQCWNSGAL-UHFFFAOYSA-N
MW485.34 g/mol
LogP4.90
Rot. Bonds4

About 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde

2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde (PubChem CID 156678544) has the molecular formula C22H21Cl2F3N4O and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde
PubChem CID156678544
Molecular FormulaC22H21Cl2F3N4O
Molecular Weight485.34 g/mol
Exact Mass484.10
IUPAC Name2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde
SMILESCc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C3CNCCN3C=O)c1Cl)n2C
InChIInChI=1S/C22H21Cl2F3N4O/c1-12-7-13(22(25,26)27)8-17-21(12)29-19(30(17)2)9-15-16(23)4-3-14(20(15)24)18-10-28-5-6-31(18)11-32/h3-4,7-8,11,18,28H,5-6,9-10H2,1-2H3
InChIKeyPHFYFDQCWNSGAL-UHFFFAOYSA-N
XLogP4.90
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dichloro-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
CID 161441917
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone
CID 160745487
2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
CID 145206284
[[2-[(2,6-dichloro-3-methylphenyl)methyl]-3,7-dimethylbenzimidazol-5-yl]-difluoromethyl]phosphane;3-(2-hydroxyethyl)azetidine-1-carbaldehyde
CID 145206460
2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide
CID 145206642
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methoxypyrrolidin-1-yl)methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methylpyrrolidin-1-yl)methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-propylpyrrolidin-1-yl)methanone
CID 160868988
2-azaspiro[3.3]heptan-2-yl-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3,4-dimethylpiperazin-1-yl)methanone;[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 160572105
2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159126625
N-[5-[2,4-dichloro-3-[(6-cyano-1,4-dimethylbenzimidazol-2-yl)methyl]phenyl]-3-methoxypentyl]formamide
CID 146493989
2-pyrimidin-2-ylpiperazine-1-carbaldehyde
CID 91615217
4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]pyridine-3-carbaldehyde
CID 146493665
5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde?
The IUPAC name of 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde (CID 156678544) is 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde is Cc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C3CNCCN3C=O)c1Cl)n2C.
What is the InChIKey of 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde?
The InChIKey is PHFYFDQCWNSGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O/c1-12-7-13(22(25,26)27)8-17-21(12)29-19(30(17)2)9-15-16(23)4-3-14(20(15)24)18-10-28-5-6-31(18)11-32/h3-4,7-8,11,18,28H,5-6,9-10H2,1-2H3.
What are the key properties of 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde?
2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde has a molecular weight of 485.34 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 156678544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).