2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide

C21H31F2N3O2 — CID 90900812

IUPAC2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
SMILESCOC(C(N)=O)C1CCC(CCN2CCN(c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C21H31F2N3O2/c1-28-20(21(24)27)16-4-2-15(3-5-16)8-9-25-10-12-26(13-11-25)19-7-6-17(22)14-18(19)23/h6-7,14-16,20H,2-5,8-13H2,1H3,(H2,24,27)
InChIKeyHMPBHZMPUWBYMU-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.78
Rot. Bonds7

About 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide

2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide (PubChem CID 90900812) has the molecular formula C21H31F2N3O2 and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
PubChem CID90900812
Molecular FormulaC21H31F2N3O2
Molecular Weight395.49 g/mol
Exact Mass395.24
IUPAC Name2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide
SMILESCOC(C(N)=O)C1CCC(CCN2CCN(c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C21H31F2N3O2/c1-28-20(21(24)27)16-4-2-15(3-5-16)8-9-25-10-12-26(13-11-25)19-7-6-17(22)14-18(19)23/h6-7,14-16,20H,2-5,8-13H2,1H3,(H2,24,27)
InChIKeyHMPBHZMPUWBYMU-UHFFFAOYSA-N
XLogP2.78
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide?
The IUPAC name of 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide (CID 90900812) is 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide.
What is the SMILES notation for 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide?
The canonical SMILES for 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide is COC(C(N)=O)C1CCC(CCN2CCN(c3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide?
The InChIKey is HMPBHZMPUWBYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O2/c1-28-20(21(24)27)16-4-2-15(3-5-16)8-9-25-10-12-26(13-11-25)19-7-6-17(22)14-18(19)23/h6-7,14-16,20H,2-5,8-13H2,1H3,(H2,24,27).
What are the key properties of 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide?
2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide has a molecular weight of 395.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methoxyacetamide is sourced from PubChem (CID 90900812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).