[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone

C16H20F2N2O — CID 124590610

IUPAC[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2F)C[C@@H](C)N1
InChIInChI=1S/C16H20F2N2O/c1-9-7-20(8-10(2)19-9)16(21)13-6-12(13)11-4-3-5-14(17)15(11)18/h3-5,9-10,12-13,19H,6-8H2,1-2H3/t9-,10-,12-,13-/m1/s1
InChIKeySZJPYRJLUOYAGI-FPQZTECRSA-N
MW294.34 g/mol
LogP2.28
Rot. Bonds2

About [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone

[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 124590610) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID124590610
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2F)C[C@@H](C)N1
InChIInChI=1S/C16H20F2N2O/c1-9-7-20(8-10(2)19-9)16(21)13-6-12(13)11-4-3-5-14(17)15(11)18/h3-5,9-10,12-13,19H,6-8H2,1-2H3/t9-,10-,12-,13-/m1/s1
InChIKeySZJPYRJLUOYAGI-FPQZTECRSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 124590610) is [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2F)C[C@@H](C)N1.
What is the InChIKey of [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is SZJPYRJLUOYAGI-FPQZTECRSA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-9-7-20(8-10(2)19-9)16(21)13-6-12(13)11-4-3-5-14(17)15(11)18/h3-5,9-10,12-13,19H,6-8H2,1-2H3/t9-,10-,12-,13-/m1/s1.
What are the key properties of [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 294.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 124590610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).