[4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H23Cl3N4O — CID 4915135

IUPAC[4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4n3Cc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H23Cl3N4O/c1-31-10-12-32(13-11-31)26(34)19-6-4-18(5-7-19)25-30-23-14-21(28)22(29)15-24(23)33(25)16-17-2-8-20(27)9-3-17/h2-9,14-15H,10-13,16H2,1H3
InChIKeyANGVLKHOAXWIQT-UHFFFAOYSA-N
MW513.86 g/mol
LogP6.10
Rot. Bonds4

About [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 4915135) has the molecular formula C26H23Cl3N4O and a molecular weight of 513.86 g/mol. Its IUPAC name is [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID4915135
Molecular FormulaC26H23Cl3N4O
Molecular Weight513.86 g/mol
Exact Mass512.09
IUPAC Name[4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4n3Cc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C26H23Cl3N4O/c1-31-10-12-32(13-11-31)26(34)19-6-4-18(5-7-19)25-30-23-14-21(28)22(29)15-24(23)33(25)16-17-2-8-20(27)9-3-17/h2-9,14-15H,10-13,16H2,1H3
InChIKeyANGVLKHOAXWIQT-UHFFFAOYSA-N
XLogP6.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.86
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 4915135) is [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4n3Cc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ANGVLKHOAXWIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N4O/c1-31-10-12-32(13-11-31)26(34)19-6-4-18(5-7-19)25-30-23-14-21(28)22(29)15-24(23)33(25)16-17-2-8-20(27)9-3-17/h2-9,14-15H,10-13,16H2,1H3.
What are the key properties of [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 513.86 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 4915135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).