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

C18H27FN2O2 — CID 125416875

IUPAC(2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol
SMILESCC1CCN(C[C@@H]2OC[C@H](NCc3ccc(F)cc3)[C@H]2O)CC1
InChIInChI=1S/C18H27FN2O2/c1-13-6-8-21(9-7-13)11-17-18(22)16(12-23-17)20-10-14-2-4-15(19)5-3-14/h2-5,13,16-18,20,22H,6-12H2,1H3/t16-,17-,18+/m0/s1
InChIKeyHSCQXIKUNYNSDN-OKZBNKHCSA-N
MW322.42 g/mol
LogP1.78
Rot. Bonds5

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

(2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol (PubChem CID 125416875) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol
PubChem CID125416875
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name(2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol
SMILESCC1CCN(C[C@@H]2OC[C@H](NCc3ccc(F)cc3)[C@H]2O)CC1
InChIInChI=1S/C18H27FN2O2/c1-13-6-8-21(9-7-13)11-17-18(22)16(12-23-17)20-10-14-2-4-15(19)5-3-14/h2-5,13,16-18,20,22H,6-12H2,1H3/t16-,17-,18+/m0/s1
InChIKeyHSCQXIKUNYNSDN-OKZBNKHCSA-N
XLogP1.78
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol?
The IUPAC name of (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol (CID 125416875) is (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol is CC1CCN(C[C@@H]2OC[C@H](NCc3ccc(F)cc3)[C@H]2O)CC1.
What is the InChIKey of (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol?
The InChIKey is HSCQXIKUNYNSDN-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-13-6-8-21(9-7-13)11-17-18(22)16(12-23-17)20-10-14-2-4-15(19)5-3-14/h2-5,13,16-18,20,22H,6-12H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol?
(2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol has a molecular weight of 322.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-[(4-fluorophenyl)methylamino]-2-[(4-methylpiperidin-1-yl)methyl]oxolan-3-ol is sourced from PubChem (CID 125416875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).