2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine

C17H20FN3O — CID 97474403

IUPAC2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine
SMILESCO[C@H]1CCN(c2ncc(F)cn2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H20FN3O/c1-22-16-7-8-21(17-19-10-15(18)11-20-17)12-14(16)9-13-5-3-2-4-6-13/h2-6,10-11,14,16H,7-9,12H2,1H3/t14-,16-/m0/s1
InChIKeyVTOIYGZIEMBVLQ-HOCLYGCPSA-N
MW301.37 g/mol
LogP2.70
Rot. Bonds4

About 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine

2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine (PubChem CID 97474403) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine
PubChem CID97474403
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine
SMILESCO[C@H]1CCN(c2ncc(F)cn2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H20FN3O/c1-22-16-7-8-21(17-19-10-15(18)11-20-17)12-14(16)9-13-5-3-2-4-6-13/h2-6,10-11,14,16H,7-9,12H2,1H3/t14-,16-/m0/s1
InChIKeyVTOIYGZIEMBVLQ-HOCLYGCPSA-N
XLogP2.70
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine (CID 97474403) is 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine is CO[C@H]1CCN(c2ncc(F)cn2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine?
The InChIKey is VTOIYGZIEMBVLQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-22-16-7-8-21(17-19-10-15(18)11-20-17)12-14(16)9-13-5-3-2-4-6-13/h2-6,10-11,14,16H,7-9,12H2,1H3/t14-,16-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine?
2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine has a molecular weight of 301.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 97474403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).