1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione

C24H36FN3O2 — CID 7318891

IUPAC1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CC(C)(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C24H36FN3O2/c1-18-13-19(2)17-28(16-18)23(30)15-24(3,4)14-22(29)27-11-9-26(10-12-27)21-7-5-20(25)6-8-21/h5-8,18-19H,9-17H2,1-4H3/t18-,19-/m1/s1
InChIKeyIYBSEGDCLXKCPI-RTBURBONSA-N
MW417.57 g/mol
LogP3.79
Rot. Bonds5

About 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione (PubChem CID 7318891) has the molecular formula C24H36FN3O2 and a molecular weight of 417.57 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione
PubChem CID7318891
Molecular FormulaC24H36FN3O2
Molecular Weight417.57 g/mol
Exact Mass417.28
IUPAC Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CC(C)(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C24H36FN3O2/c1-18-13-19(2)17-28(16-18)23(30)15-24(3,4)14-22(29)27-11-9-26(10-12-27)21-7-5-20(25)6-8-21/h5-8,18-19H,9-17H2,1-4H3/t18-,19-/m1/s1
InChIKeyIYBSEGDCLXKCPI-RTBURBONSA-N
XLogP3.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
CID 6736534
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolidine-3,5-dione
CID 110703473
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 86895677
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
ethane;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methylhydrazinyl)ethanone
CID 142843333

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione?
The IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione (CID 7318891) is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione is C[C@@H]1C[C@@H](C)CN(C(=O)CC(C)(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione?
The InChIKey is IYBSEGDCLXKCPI-RTBURBONSA-N. The full InChI is InChI=1S/C24H36FN3O2/c1-18-13-19(2)17-28(16-18)23(30)15-24(3,4)14-22(29)27-11-9-26(10-12-27)21-7-5-20(25)6-8-21/h5-8,18-19H,9-17H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione?
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione has a molecular weight of 417.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione is sourced from PubChem (CID 7318891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).