1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone

C25H32F2N4O — CID 55499484

IUPAC1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1nc2ccccc2n1C(F)F)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H32F2N4O/c1-16(22-28-20-4-2-3-5-21(20)31(22)24(26)27)29-6-8-30(9-7-29)23(32)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-5,16-19,24H,6-15H2,1H3
InChIKeyUYAQOJAFLSWUSH-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.85
Rot. Bonds4

About 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone

1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 55499484) has the molecular formula C25H32F2N4O and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone
PubChem CID55499484
Molecular FormulaC25H32F2N4O
Molecular Weight442.55 g/mol
Exact Mass442.25
IUPAC Name1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1nc2ccccc2n1C(F)F)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H32F2N4O/c1-16(22-28-20-4-2-3-5-21(20)31(22)24(26)27)29-6-8-30(9-7-29)23(32)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-5,16-19,24H,6-15H2,1H3
InChIKeyUYAQOJAFLSWUSH-UHFFFAOYSA-N
XLogP4.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate
CID 25330445
N-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
CID 55739430
2-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]phenol
CID 46555831
1-(difluoromethyl)-2-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzimidazole
CID 17428540
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate
CID 55485926
2-[1-[4-(azetidin-1-yl)piperidin-1-yl]ethyl]-1-(difluoromethyl)benzimidazole
CID 154766136
1-(difluoromethyl)-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzimidazole
CID 42926494
1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3,3-dimethylpiperidin-4-amine
CID 120775778
1-adamantyl-[4-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 78833873
3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
CID 122101015
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
1-(difluoromethyl)-2-[1-(2,3-dihydroindol-1-yl)ethyl]benzimidazole
CID 112810866

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone (CID 55499484) is 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone is CC(c1nc2ccccc2n1C(F)F)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is UYAQOJAFLSWUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O/c1-16(22-28-20-4-2-3-5-21(20)31(22)24(26)27)29-6-8-30(9-7-29)23(32)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-5,16-19,24H,6-15H2,1H3.
What are the key properties of 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone?
1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 442.55 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55499484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).