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

C24H22F3N5 — CID 123320121

IUPAC2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCN1CCN(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cn2)CC1
InChIInChI=1S/C24H22F3N5/c1-31-10-12-32(13-11-31)22-9-6-18(15-28-22)16-2-4-17(5-3-16)23-29-20-8-7-19(24(25,26)27)14-21(20)30-23/h2-9,14-15H,10-13H2,1H3,(H,29,30)
InChIKeyRCGUJMAODPHJSP-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.06
Rot. Bonds3

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

2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 123320121) has the molecular formula C24H22F3N5 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID123320121
Molecular FormulaC24H22F3N5
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCN1CCN(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cn2)CC1
InChIInChI=1S/C24H22F3N5/c1-31-10-12-32(13-11-31)22-9-6-18(15-28-22)16-2-4-17(5-3-16)23-29-20-8-7-19(24(25,26)27)14-21(20)30-23/h2-9,14-15H,10-13H2,1H3,(H,29,30)
InChIKeyRCGUJMAODPHJSP-UHFFFAOYSA-N
XLogP5.06
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 123320121) is 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole is CN1CCN(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)cn2)CC1.
What is the InChIKey of 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is RCGUJMAODPHJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5/c1-31-10-12-32(13-11-31)22-9-6-18(15-28-22)16-2-4-17(5-3-16)23-29-20-8-7-19(24(25,26)27)14-21(20)30-23/h2-9,14-15H,10-13H2,1H3,(H,29,30).
What are the key properties of 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 437.47 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 123320121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).