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

C25H27Cl2F3N4O — CID 160745487

IUPAC[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C25H27Cl2F3N4O/c1-4-7-33-8-10-34(11-9-33)24(35)17-5-6-19(26)18(22(17)27)14-21-31-23-15(2)12-16(25(28,29)30)13-20(23)32(21)3/h5-6,12-13H,4,7-11,14H2,1-3H3
InChIKeyTXWZRLGYAWENHE-UHFFFAOYSA-N
MW527.42 g/mol
LogP5.97
Rot. Bonds5

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

[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone (PubChem CID 160745487) has the molecular formula C25H27Cl2F3N4O and a molecular weight of 527.42 g/mol. Its IUPAC name is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone
PubChem CID160745487
Molecular FormulaC25H27Cl2F3N4O
Molecular Weight527.42 g/mol
Exact Mass526.15
IUPAC Name[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1
InChIInChI=1S/C25H27Cl2F3N4O/c1-4-7-33-8-10-34(11-9-33)24(35)17-5-6-19(26)18(22(17)27)14-21-31-23-15(2)12-16(25(28,29)30)13-20(23)32(21)3/h5-6,12-13H,4,7-11,14H2,1-3H3
InChIKeyTXWZRLGYAWENHE-UHFFFAOYSA-N
XLogP5.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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
2,4-dichloro-3-[(1,4,6-trimethylbenzimidazol-2-yl)methyl]benzoic acid
CID 145203620
2-[[2,6-dichloro-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
CID 161441917
2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
CID 145206284
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]piperazine-1-carbaldehyde
CID 156678544
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
CID 146493803
2-[[2,6-dichloro-3-(4-ethylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-methylbutan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159248405
[2,4-dichloro-3-[[1,4,5-trimethyl-6-(trifluoromethyl)-5,6-dihydrobenzimidazol-2-yl]methyl]phenyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 146493882
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
CID 161446437
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
CID 158087129

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone?
The IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone (CID 160745487) is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone.
What is the SMILES notation for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone?
The canonical SMILES for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone is CCCN1CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.
What is the InChIKey of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone?
The InChIKey is TXWZRLGYAWENHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F3N4O/c1-4-7-33-8-10-34(11-9-33)24(35)17-5-6-19(26)18(22(17)27)14-21-31-23-15(2)12-16(25(28,29)30)13-20(23)32(21)3/h5-6,12-13H,4,7-11,14H2,1-3H3.
What are the key properties of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone?
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone has a molecular weight of 527.42 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]-(4-propylpiperazin-1-yl)methanone is sourced from PubChem (CID 160745487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).