1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one

C26H33FN2O4S — CID 90616822

IUPAC1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C26H33FN2O4S/c1-34(31,32)23-9-6-20(7-10-23)8-11-26(30)29-16-12-21(13-17-29)28-18-14-22(15-19-28)33-25-5-3-2-4-24(25)27/h2-7,9-10,21-22H,8,11-19H2,1H3
InChIKeyCCAVCEJVOQWXBI-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.70
Rot. Bonds7

About 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one

1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one (PubChem CID 90616822) has the molecular formula C26H33FN2O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
PubChem CID90616822
Molecular FormulaC26H33FN2O4S
Molecular Weight488.63 g/mol
Exact Mass488.21
IUPAC Name1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C26H33FN2O4S/c1-34(31,32)23-9-6-20(7-10-23)8-11-26(30)29-16-12-21(13-17-29)28-18-14-22(15-19-28)33-25-5-3-2-4-24(25)27/h2-7,9-10,21-22H,8,11-19H2,1H3
InChIKeyCCAVCEJVOQWXBI-UHFFFAOYSA-N
XLogP3.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one with MolForge

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Related Compounds

1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 90616823
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90616711
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-(4-propylphenyl)sulfonylpiperidine
CID 90617004
methyl (2S,4R)-4-(2-fluorophenoxy)-1-[3-(4-methylsulfonylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 99875051
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 90616906
4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethylsulfonyl]piperidine
CID 90617030
1-[4-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 90617002
(4-chlorophenyl)-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90616739
[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90616897
3-(4-methylsulfonylphenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124891232
N-(3,5-dimethoxyphenyl)-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carboxamide
CID 90616960
1-(5-ethyl-2-methoxyphenyl)sulfonyl-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
CID 90617029

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one (CID 90616822) is 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one is CS(=O)(=O)c1ccc(CCC(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one?
The InChIKey is CCAVCEJVOQWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O4S/c1-34(31,32)23-9-6-20(7-10-23)8-11-26(30)29-16-12-21(13-17-29)28-18-14-22(15-19-28)33-25-5-3-2-4-24(25)27/h2-7,9-10,21-22H,8,11-19H2,1H3.
What are the key properties of 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one?
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one has a molecular weight of 488.63 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 90616822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).