1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one

C16H18F2N4O2 — CID 56812761

IUPAC1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCn2cnc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C16H18F2N4O2/c1-11(23)20-4-6-21(7-5-20)16(24)2-3-22-10-19-14-8-12(17)13(18)9-15(14)22/h8-10H,2-7H2,1H3
InChIKeyLRABTYFITLHDLW-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.40
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one

1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one (PubChem CID 56812761) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one
PubChem CID56812761
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCn2cnc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C16H18F2N4O2/c1-11(23)20-4-6-21(7-5-20)16(24)2-3-22-10-19-14-8-12(17)13(18)9-15(14)22/h8-10H,2-7H2,1H3
InChIKeyLRABTYFITLHDLW-UHFFFAOYSA-N
XLogP1.40
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one (CID 56812761) is 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one is CC(=O)N1CCN(C(=O)CCn2cnc3cc(F)c(F)cc32)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one?
The InChIKey is LRABTYFITLHDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-11(23)20-4-6-21(7-5-20)16(24)2-3-22-10-19-14-8-12(17)13(18)9-15(14)22/h8-10H,2-7H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one has a molecular weight of 336.34 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-(5,6-difluorobenzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 56812761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).