6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole

C27H29FN4O — CID 44525093

IUPAC6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole
SMILESCOCCN1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)CC1
InChIInChI=1S/C27H29FN4O/c1-33-17-16-31-12-14-32(15-13-31)19-20-2-4-21(5-3-20)22-6-8-23(9-7-22)27-29-25-11-10-24(28)18-26(25)30-27/h2-11,18H,12-17,19H2,1H3,(H,29,30)
InChIKeyDAZMALMGARQTCJ-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.80
Rot. Bonds7

About 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole

6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole (PubChem CID 44525093) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole
PubChem CID44525093
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole
SMILESCOCCN1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)CC1
InChIInChI=1S/C27H29FN4O/c1-33-17-16-31-12-14-32(15-13-31)19-20-2-4-21(5-3-20)22-6-8-23(9-7-22)27-29-25-11-10-24(28)18-26(25)30-27/h2-11,18H,12-17,19H2,1H3,(H,29,30)
InChIKeyDAZMALMGARQTCJ-UHFFFAOYSA-N
XLogP4.80
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole (CID 44525093) is 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole is COCCN1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)CC1.
What is the InChIKey of 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole?
The InChIKey is DAZMALMGARQTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-33-17-16-31-12-14-32(15-13-31)19-20-2-4-21(5-3-20)22-6-8-23(9-7-22)27-29-25-11-10-24(28)18-26(25)30-27/h2-11,18H,12-17,19H2,1H3,(H,29,30).
What are the key properties of 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole?
6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole has a molecular weight of 444.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 44525093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).