3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one

C17H26F2N4O — CID 126800766

IUPAC3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(Cc2nccn2C(F)F)CC1)C1CC1
InChIInChI=1S/C17H26F2N4O/c1-17(2,13-3-4-13)11-15(24)22-9-7-21(8-10-22)12-14-20-5-6-23(14)16(18)19/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyPBGZQBIAXKJXHH-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.75
Rot. Bonds6

About 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one

3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 126800766) has the molecular formula C17H26F2N4O and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID126800766
Molecular FormulaC17H26F2N4O
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(Cc2nccn2C(F)F)CC1)C1CC1
InChIInChI=1S/C17H26F2N4O/c1-17(2,13-3-4-13)11-15(24)22-9-7-21(8-10-22)12-14-20-5-6-23(14)16(18)19/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyPBGZQBIAXKJXHH-UHFFFAOYSA-N
XLogP2.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 126800766) is 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)(CC(=O)N1CCN(Cc2nccn2C(F)F)CC1)C1CC1.
What is the InChIKey of 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is PBGZQBIAXKJXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O/c1-17(2,13-3-4-13)11-15(24)22-9-7-21(8-10-22)12-14-20-5-6-23(14)16(18)19/h5-6,13,16H,3-4,7-12H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one?
3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 340.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 126800766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).