2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole

C22H24ClF3N4O — CID 11190231

IUPAC2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2Cl)CC1
InChIInChI=1S/C22H24ClF3N4O/c1-29-8-10-30(11-9-29)7-2-12-31-20-6-3-15(13-17(20)23)21-27-18-5-4-16(22(24,25)26)14-19(18)28-21/h3-6,13-14H,2,7-12H2,1H3,(H,27,28)
InChIKeyZJSRVCKWBKNRCM-UHFFFAOYSA-N
MW452.91 g/mol
LogP4.92
Rot. Bonds6

About 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole

2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 11190231) has the molecular formula C22H24ClF3N4O and a molecular weight of 452.91 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID11190231
Molecular FormulaC22H24ClF3N4O
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC Name2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2Cl)CC1
InChIInChI=1S/C22H24ClF3N4O/c1-29-8-10-30(11-9-29)7-2-12-31-20-6-3-15(13-17(20)23)21-27-18-5-4-16(22(24,25)26)14-19(18)28-21/h3-6,13-14H,2,7-12H2,1H3,(H,27,28)
InChIKeyZJSRVCKWBKNRCM-UHFFFAOYSA-N
XLogP4.92
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 11190231) is 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole is CN1CCN(CCCOc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2Cl)CC1.
What is the InChIKey of 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is ZJSRVCKWBKNRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O/c1-29-8-10-30(11-9-29)7-2-12-31-20-6-3-15(13-17(20)23)21-27-18-5-4-16(22(24,25)26)14-19(18)28-21/h3-6,13-14H,2,7-12H2,1H3,(H,27,28).
What are the key properties of 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 452.91 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 11190231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).