(3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol

C17H28FN3O — CID 16676975

IUPAC(3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol
SMILESCN(C)CCCN[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C17H28FN3O/c1-20(2)10-3-9-19-16-8-11-21(13-17(16)22)12-14-4-6-15(18)7-5-14/h4-7,16-17,19,22H,3,8-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyKRYFIMHSNIDDSE-IAGOWNOFSA-N
MW309.43 g/mol
LogP1.30
Rot. Bonds7

About (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol

(3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol (PubChem CID 16676975) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol
PubChem CID16676975
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC Name(3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol
SMILESCN(C)CCCN[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C17H28FN3O/c1-20(2)10-3-9-19-16-8-11-21(13-17(16)22)12-14-4-6-15(18)7-5-14/h4-7,16-17,19,22H,3,8-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyKRYFIMHSNIDDSE-IAGOWNOFSA-N
XLogP1.30
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol (CID 16676975) is (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol is CN(C)CCCN[C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O.
What is the InChIKey of (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
The InChIKey is KRYFIMHSNIDDSE-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-20(2)10-3-9-19-16-8-11-21(13-17(16)22)12-14-4-6-15(18)7-5-14/h4-7,16-17,19,22H,3,8-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol?
(3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol has a molecular weight of 309.43 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(dimethylamino)propylamino]-1-[(4-fluorophenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 16676975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).