2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole

C24H29F2N3O — CID 18433196

IUPAC2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole
SMILESCC1CN(CCCOc2ccccc2)CCC1(C)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C24H29F2N3O/c1-17-16-29(12-6-14-30-19-7-4-3-5-8-19)13-11-24(17,2)18-9-10-20-21(15-18)28-23(27-20)22(25)26/h3-5,7-10,15,17,22H,6,11-14,16H2,1-2H3,(H,27,28)
InChIKeyZSPVKCKKCCUDAT-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.57
Rot. Bonds7

About 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole

2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole (PubChem CID 18433196) has the molecular formula C24H29F2N3O and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole
PubChem CID18433196
Molecular FormulaC24H29F2N3O
Molecular Weight413.51 g/mol
Exact Mass413.23
IUPAC Name2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole
SMILESCC1CN(CCCOc2ccccc2)CCC1(C)c1ccc2nc(C(F)F)[nH]c2c1
InChIInChI=1S/C24H29F2N3O/c1-17-16-29(12-6-14-30-19-7-4-3-5-8-19)13-11-24(17,2)18-9-10-20-21(15-18)28-23(27-20)22(25)26/h3-5,7-10,15,17,22H,6,11-14,16H2,1-2H3,(H,27,28)
InChIKeyZSPVKCKKCCUDAT-UHFFFAOYSA-N
XLogP5.57
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-1-(3-phenoxypropyl)-4-[3-(2H-triazol-4-yl)phenyl]piperidine
CID 22707944
2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole
CID 22966003
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate
CID 21017816
1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
CID 22707889
3-[1-[(3S)-3-hydroxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]phenol
CID 67562037
1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine
CID 22707937
(3R,4S)-1-ethyl-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 18393824
3-[3,4-dimethyl-1-[3-(2-methylpropylamino)propyl]piperidin-4-yl]phenol
CID 19735901

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole (CID 18433196) is 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole is CC1CN(CCCOc2ccccc2)CCC1(C)c1ccc2nc(C(F)F)[nH]c2c1.
What is the InChIKey of 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole?
The InChIKey is ZSPVKCKKCCUDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O/c1-17-16-29(12-6-14-30-19-7-4-3-5-8-19)13-11-24(17,2)18-9-10-20-21(15-18)28-23(27-20)22(25)26/h3-5,7-10,15,17,22H,6,11-14,16H2,1-2H3,(H,27,28).
What are the key properties of 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole?
2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole has a molecular weight of 413.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 18433196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).