[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone

C19H28FN2O+ — CID 7333419

IUPAC[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESC[C@H]1C[C@H](C)C[NH+](C2CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIInChI=1S/C19H27FN2O/c1-14-10-15(2)13-22(12-14)18-6-8-21(9-7-18)19(23)16-4-3-5-17(20)11-16/h3-5,11,14-15,18H,6-10,12-13H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyHRGWHJOIGDCKQT-GJZGRUSLSA-O
MW319.44 g/mol
LogP1.99
Rot. Bonds2

About [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone

[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 7333419) has the molecular formula C19H28FN2O+ and a molecular weight of 319.44 g/mol. Its IUPAC name is [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
PubChem CID7333419
Molecular FormulaC19H28FN2O+
Molecular Weight319.44 g/mol
Exact Mass319.22
IUPAC Name[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESC[C@H]1C[C@H](C)C[NH+](C2CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIInChI=1S/C19H27FN2O/c1-14-10-15(2)13-22(12-14)18-6-8-21(9-7-18)19(23)16-4-3-5-17(20)11-16/h3-5,11,14-15,18H,6-10,12-13H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyHRGWHJOIGDCKQT-GJZGRUSLSA-O
XLogP1.99
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 7344322
(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939933
(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone
CID 4744206
N-[1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 49348900
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
1-[1-(3-fluorobenzoyl)piperidin-4-yl]pyrrolidine-2,5-dione
CID 113083054
N-[1-(3-fluorobenzoyl)piperidin-4-yl]propanamide
CID 110820378
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone (CID 7333419) is [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone is C[C@H]1C[C@H](C)C[NH+](C2CCN(C(=O)c3cccc(F)c3)CC2)C1.
What is the InChIKey of [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is HRGWHJOIGDCKQT-GJZGRUSLSA-O. The full InChI is InChI=1S/C19H27FN2O/c1-14-10-15(2)13-22(12-14)18-6-8-21(9-7-18)19(23)16-4-3-5-17(20)11-16/h3-5,11,14-15,18H,6-10,12-13H2,1-2H3/p+1/t14-,15-/m0/s1.
What are the key properties of [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 319.44 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 7333419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).