1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole

C25H32FN5O — CID 148625271

IUPAC1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole
SMILESCc1cc(O[C@H]2CCNC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C25H32FN5O/c1-16-10-21-24(22(11-16)32-20-4-5-28-14-20)29-25(30-8-6-27-7-9-30)31(21)15-19-12-17(2)23(26)18(3)13-19/h10-13,20,27-28H,4-9,14-15H2,1-3H3/t20-/m0/s1
InChIKeyNHBQTDCSQIQJRP-FQEVSTJZSA-N
MW437.56 g/mol
LogP3.30
Rot. Bonds5

About 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole

1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole (PubChem CID 148625271) has the molecular formula C25H32FN5O and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole.

Molecular Properties

Compound Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole
PubChem CID148625271
Molecular FormulaC25H32FN5O
Molecular Weight437.56 g/mol
Exact Mass437.26
IUPAC Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole
SMILESCc1cc(O[C@H]2CCNC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C25H32FN5O/c1-16-10-21-24(22(11-16)32-20-4-5-28-14-20)29-25(30-8-6-27-7-9-30)31(21)15-19-12-17(2)23(26)18(3)13-19/h10-13,20,27-28H,4-9,14-15H2,1-3H3/t20-/m0/s1
InChIKeyNHBQTDCSQIQJRP-FQEVSTJZSA-N
XLogP3.30
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine
CID 9881815
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9840672
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
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-(Trifluoromethyl)-8-(benzylaminomethyl)-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazole
CID 9820313
Benzyl-[2-(2-methyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9925730
2-((5-fluoro-7-methoxy-1H-benzo[d]imidazol-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamidine
CID 44407547
1-Benzyl-8-methoxy-3-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydro[1,3,5]triazino[1,2-a]benzimidazole
CID 666255
1-Benzyl-4-methoxy-2-piperazin-1-ylbenzimidazole
CID 10853289

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole?
The IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole (CID 148625271) is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole.
What is the SMILES notation for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole?
The canonical SMILES for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole is Cc1cc(O[C@H]2CCNC2)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-[(3S)-pyrrolidin-3-yl]oxybenzimidazole?
The InChIKey is NHBQTDCSQIQJRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32FN5O/c1-16-10-21-24(22(11-16)32-20-4-5-28-14-20)29-25(30-8-6-27-7-9-30)31(21)15-19-12-17(2)23(26)18(3)13-19/h10-13,20,27-28H,4-9,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole?
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole has a molecular weight of 437.56 g/mol, XLogP of 3.30, 5 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-[(3S)-pyrrolidin-3-yl]oxybenzimidazole is sourced from PubChem (CID 148625271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).