1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole

C28H31FN4O — CID 44580259

IUPAC1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
SMILESCC1CC(C)CN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
InChIInChI=1S/C28H31FN4O/c1-20-16-21(2)19-32(18-20)14-5-15-34-24-10-8-23(9-11-24)33-27-12-7-22(29)17-26(27)31-28(33)25-6-3-4-13-30-25/h3-4,6-13,17,20-21H,5,14-16,18-19H2,1-2H3
InChIKeyINZNENROAMTTFF-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.97
Rot. Bonds7

About 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole

1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole (PubChem CID 44580259) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
PubChem CID44580259
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole
SMILESCC1CC(C)CN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1
InChIInChI=1S/C28H31FN4O/c1-20-16-21(2)19-32(18-20)14-5-15-34-24-10-8-23(9-11-24)33-27-12-7-22(29)17-26(27)31-28(33)25-6-3-4-13-30-25/h3-4,6-13,17,20-21H,5,14-16,18-19H2,1-2H3
InChIKeyINZNENROAMTTFF-UHFFFAOYSA-N
XLogP5.97
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Etodesnitazene
CID 149797386
Omeprazole sulfenamide
CID 5311467
N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
(1-{3-[4-(1h-Benzimidazol-2-Ylamino)phenoxy]pyridin-2-Yl}piperidin-4-Yl)methanol
CID 70679302
5-ethoxy-1-phenyl-1H-1,3-benzodiazole
CID 5328497
1-phenyl-5-propoxy-1H-1,3-benzodiazole
CID 5328498
1-phenyl-5-(prop-2-en-1-yloxy)-1H-1,3-benzodiazole
CID 5328501
dimethyl({3-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]propyl})amine
CID 5328507
dimethyl({4-[(1-phenyl-1H-1,3-benzodiazol-5-yl)oxy]butyl})amine
CID 5328508
5-Substituted 1-Phenylbenzimidazole 19
CID 5328509
5-Substituted 1-Phenylbenzimidazole 20
CID 5328510
5-Substituted 1-Phenylbenzimidazole 21
CID 5328511

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole (CID 44580259) is 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole is CC1CC(C)CN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)C1.
What is the InChIKey of 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
The InChIKey is INZNENROAMTTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-20-16-21(2)19-32(18-20)14-5-15-34-24-10-8-23(9-11-24)33-27-12-7-22(29)17-26(27)31-28(33)25-6-3-4-13-30-25/h3-4,6-13,17,20-21H,5,14-16,18-19H2,1-2H3.
What are the key properties of 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole?
1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole has a molecular weight of 458.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]phenyl]-5-fluoro-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 44580259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).