1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one

C24H36FN3O3 — CID 125017275

IUPAC1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C24H36FN3O3/c1-3-4-6-22(29)28-12-5-11-24(18-28,19-31-21-9-7-20(25)8-10-21)17-23(30)27-15-13-26(2)14-16-27/h7-10H,3-6,11-19H2,1-2H3/t24-/m0/s1
InChIKeyXGIISSBRZFGLNH-DEOSSOPVSA-N
MW433.57 g/mol
LogP3.17
Rot. Bonds8

About 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one

1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one (PubChem CID 125017275) has the molecular formula C24H36FN3O3 and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
PubChem CID125017275
Molecular FormulaC24H36FN3O3
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Name1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C24H36FN3O3/c1-3-4-6-22(29)28-12-5-11-24(18-28,19-31-21-9-7-20(25)8-10-21)17-23(30)27-15-13-26(2)14-16-27/h7-10H,3-6,11-19H2,1-2H3/t24-/m0/s1
InChIKeyXGIISSBRZFGLNH-DEOSSOPVSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one with MolForge

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Related Compounds

1-[4-[(4-fluorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 110081062
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872
1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 125005724
2-[1-[2-(4-chlorophenoxy)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080220
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962263
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
2-[(3S)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124977004
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124971564

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one (CID 125017275) is 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one is CCCCC(=O)N1CCC[C@](COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one?
The InChIKey is XGIISSBRZFGLNH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H36FN3O3/c1-3-4-6-22(29)28-12-5-11-24(18-28,19-31-21-9-7-20(25)8-10-21)17-23(30)27-15-13-26(2)14-16-27/h7-10H,3-6,11-19H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one?
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one has a molecular weight of 433.57 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 125017275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).