3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

C17H26ClFN2O — CID 72894613

IUPAC3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
SMILESCN(C)[C@H]1CCN(Cc2ccc(Cl)c(F)c2)C[C@H]1CCCO
InChIInChI=1S/C17H26ClFN2O/c1-20(2)17-7-8-21(12-14(17)4-3-9-22)11-13-5-6-15(18)16(19)10-13/h5-6,10,14,17,22H,3-4,7-9,11-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyGLDNMHNKJXFFRI-PBHICJAKSA-N
MW328.86 g/mol
LogP3.00
Rot. Bonds6

About 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol (PubChem CID 72894613) has the molecular formula C17H26ClFN2O and a molecular weight of 328.86 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
PubChem CID72894613
Molecular FormulaC17H26ClFN2O
Molecular Weight328.86 g/mol
Exact Mass328.17
IUPAC Name3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
SMILESCN(C)[C@H]1CCN(Cc2ccc(Cl)c(F)c2)C[C@H]1CCCO
InChIInChI=1S/C17H26ClFN2O/c1-20(2)17-7-8-21(12-14(17)4-3-9-22)11-13-5-6-15(18)16(19)10-13/h5-6,10,14,17,22H,3-4,7-9,11-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyGLDNMHNKJXFFRI-PBHICJAKSA-N
XLogP3.00
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol (CID 72894613) is 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol is CN(C)[C@H]1CCN(Cc2ccc(Cl)c(F)c2)C[C@H]1CCCO.
What is the InChIKey of 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol?
The InChIKey is GLDNMHNKJXFFRI-PBHICJAKSA-N. The full InChI is InChI=1S/C17H26ClFN2O/c1-20(2)17-7-8-21(12-14(17)4-3-9-22)11-13-5-6-15(18)16(19)10-13/h5-6,10,14,17,22H,3-4,7-9,11-12H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol?
3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol has a molecular weight of 328.86 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72894613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).