1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione

C20H27FN2O3 — CID 70718148

IUPAC1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(O)(CN2CCCC2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O3/c21-17-6-4-16(5-7-17)18(24)8-9-19(25)23-13-3-10-20(26,15-23)14-22-11-1-2-12-22/h4-7,26H,1-3,8-15H2
InChIKeyQIBJSCFDAJNYTB-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.24
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione (PubChem CID 70718148) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione
PubChem CID70718148
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Name1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(O)(CN2CCCC2)C1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O3/c21-17-6-4-16(5-7-17)18(24)8-9-19(25)23-13-3-10-20(26,15-23)14-22-11-1-2-12-22/h4-7,26H,1-3,8-15H2
InChIKeyQIBJSCFDAJNYTB-UHFFFAOYSA-N
XLogP2.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]butane-1,4-dione
CID 97151104
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 70717810
(2,3-difluorophenyl)-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70744529
7-[4-(4-fluorophenyl)-4-oxobutanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70738862
[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 70752590
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-methoxypropan-1-one
CID 155990558
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
[3-(azepan-1-ylmethyl)-3-hydroxypiperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 154816582
1-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)butane-1,4-dione
CID 110310053

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione (CID 70718148) is 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCCC(O)(CN2CCCC2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is QIBJSCFDAJNYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c21-17-6-4-16(5-7-17)18(24)8-9-19(25)23-13-3-10-20(26,15-23)14-22-11-1-2-12-22/h4-7,26H,1-3,8-15H2.
What are the key properties of 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 362.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 70718148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).