2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C19H36F2N4O2 — CID 175626914

IUPAC2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCOCC(F)(F)CN1C[C@@H](C)N(CC(=O)N2CCN(C(C)C)CC2)[C@@H](C)C1
InChIInChI=1S/C19H36F2N4O2/c1-15(2)23-6-8-24(9-7-23)18(26)12-25-16(3)10-22(11-17(25)4)13-19(20,21)14-27-5/h15-17H,6-14H2,1-5H3/t16-,17+
InChIKeyZVYDEXFKZLRGHX-CALCHBBNSA-N
MW390.52 g/mol
LogP1.22
Rot. Bonds7

About 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 175626914) has the molecular formula C19H36F2N4O2 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID175626914
Molecular FormulaC19H36F2N4O2
Molecular Weight390.52 g/mol
Exact Mass390.28
IUPAC Name2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCOCC(F)(F)CN1C[C@@H](C)N(CC(=O)N2CCN(C(C)C)CC2)[C@@H](C)C1
InChIInChI=1S/C19H36F2N4O2/c1-15(2)23-6-8-24(9-7-23)18(26)12-25-16(3)10-22(11-17(25)4)13-19(20,21)14-27-5/h15-17H,6-14H2,1-5H3/t16-,17+
InChIKeyZVYDEXFKZLRGHX-CALCHBBNSA-N
XLogP1.22
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 175626914) is 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is COCC(F)(F)CN1C[C@@H](C)N(CC(=O)N2CCN(C(C)C)CC2)[C@@H](C)C1.
What is the InChIKey of 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZVYDEXFKZLRGHX-CALCHBBNSA-N. The full InChI is InChI=1S/C19H36F2N4O2/c1-15(2)23-6-8-24(9-7-23)18(26)12-25-16(3)10-22(11-17(25)4)13-19(20,21)14-27-5/h15-17H,6-14H2,1-5H3/t16-,17+.
What are the key properties of 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 390.52 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-4-(2,2-difluoro-3-methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 175626914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).