2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C21H40F2N4O2 — CID 175629692

IUPAC2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCCC(C)OCC(F)(F)CN1CC(C)N(CC(=O)N2CCN(C)CC2)C(C)C1
InChIInChI=1S/C21H40F2N4O2/c1-6-7-19(4)29-16-21(22,23)15-25-12-17(2)27(18(3)13-25)14-20(28)26-10-8-24(5)9-11-26/h17-19H,6-16H2,1-5H3
InChIKeyFGWVOTPIJJITIR-UHFFFAOYSA-N
MW418.57 g/mol
LogP2.00
Rot. Bonds9

About 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 175629692) has the molecular formula C21H40F2N4O2 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID175629692
Molecular FormulaC21H40F2N4O2
Molecular Weight418.57 g/mol
Exact Mass418.31
IUPAC Name2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCCC(C)OCC(F)(F)CN1CC(C)N(CC(=O)N2CCN(C)CC2)C(C)C1
InChIInChI=1S/C21H40F2N4O2/c1-6-7-19(4)29-16-21(22,23)15-25-12-17(2)27(18(3)13-25)14-20(28)26-10-8-24(5)9-11-26/h17-19H,6-16H2,1-5H3
InChIKeyFGWVOTPIJJITIR-UHFFFAOYSA-N
XLogP2.00
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371807
2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170529535
2-[4-(2,2-Difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 170569501
2-[4-(3-Butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone;ethane
CID 170569541
CID 175626905
CID 175626905
2-[4-(2,2-Difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175626909
2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 175626914
2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 175635797
N,N-di(propan-2-yl)-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide
CID 48441138
2-[4-(3-Butan-2-yloxy-2,2-difluoropropyl)-2,6-dimethylpiperazin-1-yl]-1-piperazin-1-ylethanone
CID 170569542
2-[2,6-Dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone
CID 170361676
2-[2,6-Dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170363840

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 175629692) is 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CCCC(C)OCC(F)(F)CN1CC(C)N(CC(=O)N2CCN(C)CC2)C(C)C1.
What is the InChIKey of 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FGWVOTPIJJITIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40F2N4O2/c1-6-7-19(4)29-16-21(22,23)15-25-12-17(2)27(18(3)13-25)14-20(28)26-10-8-24(5)9-11-26/h17-19H,6-16H2,1-5H3.
What are the key properties of 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 418.57 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 175629692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).