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

C21H40F2N4O2 — CID 170529535

IUPAC2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)OCC(F)(F)CN1C[C@@H](C)N(CC(=O)N2CCN(C(C)C)CC2)[C@@H](C)C1
InChIInChI=1S/C21H40F2N4O2/c1-16(2)25-7-9-26(10-8-25)20(28)13-27-18(5)11-24(12-19(27)6)14-21(22,23)15-29-17(3)4/h16-19H,7-15H2,1-6H3/t18-,19+
InChIKeyXPPVHNTZSUMKGV-KDURUIRLSA-N
MW418.57 g/mol
LogP1.99
Rot. Bonds8

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

2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 170529535) has the molecular formula C21H40F2N4O2 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID170529535
Molecular FormulaC21H40F2N4O2
Molecular Weight418.57 g/mol
Exact Mass418.31
IUPAC Name2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)OCC(F)(F)CN1C[C@@H](C)N(CC(=O)N2CCN(C(C)C)CC2)[C@@H](C)C1
InChIInChI=1S/C21H40F2N4O2/c1-16(2)25-7-9-26(10-8-25)20(28)13-27-18(5)11-24(12-19(27)6)14-21(22,23)15-29-17(3)4/h16-19H,7-15H2,1-6H3/t18-,19+
InChIKeyXPPVHNTZSUMKGV-KDURUIRLSA-N
XLogP1.99
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 170529535) is 2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CC(C)OCC(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-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XPPVHNTZSUMKGV-KDURUIRLSA-N. The full InChI is InChI=1S/C21H40F2N4O2/c1-16(2)25-7-9-26(10-8-25)20(28)13-27-18(5)11-24(12-19(27)6)14-21(22,23)15-29-17(3)4/h16-19H,7-15H2,1-6H3/t18-,19+.
What are the key properties of 2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 418.57 g/mol, XLogP of 1.99, 8 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-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170529535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).