(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol

C15H24F2N4O2 — CID 125417235

IUPAC(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
SMILESCn1ccnc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O
InChIInChI=1S/C15H24F2N4O2/c1-20-7-4-18-13(20)8-19-11-10-23-12(14(11)22)9-21-5-2-15(16,17)3-6-21/h4,7,11-12,14,19,22H,2-3,5-6,8-10H2,1H3/t11-,12-,14+/m0/s1
InChIKeyJJPURFIDSYWSQH-SGMGOOAPSA-N
MW330.38 g/mol
LogP0.37
Rot. Bonds5

About (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol

(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol (PubChem CID 125417235) has the molecular formula C15H24F2N4O2 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
PubChem CID125417235
Molecular FormulaC15H24F2N4O2
Molecular Weight330.38 g/mol
Exact Mass330.19
IUPAC Name(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
SMILESCn1ccnc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O
InChIInChI=1S/C15H24F2N4O2/c1-20-7-4-18-13(20)8-19-11-10-23-12(14(11)22)9-21-5-2-15(16,17)3-6-21/h4,7,11-12,14,19,22H,2-3,5-6,8-10H2,1H3/t11-,12-,14+/m0/s1
InChIKeyJJPURFIDSYWSQH-SGMGOOAPSA-N
XLogP0.37
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The IUPAC name of (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol (CID 125417235) is (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol is Cn1ccnc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The InChIKey is JJPURFIDSYWSQH-SGMGOOAPSA-N. The full InChI is InChI=1S/C15H24F2N4O2/c1-20-7-4-18-13(20)8-19-11-10-23-12(14(11)22)9-21-5-2-15(16,17)3-6-21/h4,7,11-12,14,19,22H,2-3,5-6,8-10H2,1H3/t11-,12-,14+/m0/s1.
What are the key properties of (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol has a molecular weight of 330.38 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol is sourced from PubChem (CID 125417235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).