1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole

C27H36FN5O — CID 151394264

IUPAC1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole
SMILESCc1cc(OCC2CCNCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C27H36FN5O/c1-18-12-23-26(24(13-18)34-17-21-4-6-29-7-5-21)31-27(32-10-8-30-9-11-32)33(23)16-22-14-19(2)25(28)20(3)15-22/h12-15,21,29-30H,4-11,16-17H2,1-3H3
InChIKeyOVCLKQVCQIOWMS-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.94
Rot. Bonds6

About 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole

1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole (PubChem CID 151394264) has the molecular formula C27H36FN5O and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole.

Molecular Properties

Compound Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole
PubChem CID151394264
Molecular FormulaC27H36FN5O
Molecular Weight465.62 g/mol
Exact Mass465.29
IUPAC Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole
SMILESCc1cc(OCC2CCNCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C27H36FN5O/c1-18-12-23-26(24(13-18)34-17-21-4-6-29-7-5-21)31-27(32-10-8-30-9-11-32)33(23)16-22-14-19(2)25(28)20(3)15-22/h12-15,21,29-30H,4-11,16-17H2,1-3H3
InChIKeyOVCLKQVCQIOWMS-UHFFFAOYSA-N
XLogP3.94
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Branosotine
CID 146450467
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
1-(3-{1-[2-(4-Iodo-phenyl)-ethyl]-piperidin-4-yl}-propyl)-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 9987422
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-2-methyl-propenyl)-phenylamine
CID 44274930
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44274931
3-(3-{2-Ethyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44275249
2-Phenoxymethyl-1-{3-[1-((Z)-3-phenyl-allyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372422
2-Phenoxymethyl-1-{3-[1-(3-phenyl-propyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372691
1-[3-(1-Phenethyl-piperidin-4-yl)-propyl]-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372692
2-Phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1-{3-[1-(3-piperidin-1-yl-propyl)-piperidin-4-yl]-propyl}-1H-benzoimidazole
CID 44372750
1-{3-[1-(2-Cyclohexyl-ethyl)-piperidin-4-yl]-propyl}-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372776

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole?
The IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole (CID 151394264) is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole.
What is the SMILES notation for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole?
The canonical SMILES for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole is Cc1cc(OCC2CCNCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole?
The InChIKey is OVCLKQVCQIOWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O/c1-18-12-23-26(24(13-18)34-17-21-4-6-29-7-5-21)31-27(32-10-8-30-9-11-32)33(23)16-22-14-19(2)25(28)20(3)15-22/h12-15,21,29-30H,4-11,16-17H2,1-3H3.
What are the key properties of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole?
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole has a molecular weight of 465.62 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole is sourced from PubChem (CID 151394264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).