2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H31ClFN3O3 — CID 124980872

IUPAC2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)c3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C26H31ClFN3O3/c1-29-12-14-30(15-13-29)24(32)17-26(19-34-23-8-6-22(28)7-9-23)10-3-11-31(18-26)25(33)20-4-2-5-21(27)16-20/h2,4-9,16H,3,10-15,17-19H2,1H3/t26-/m1/s1
InChIKeyMMCTUJZGHWLRDL-AREMUKBSSA-N
MW488.00 g/mol
LogP3.94
Rot. Bonds6

About 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124980872) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID124980872
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Name2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)c3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C26H31ClFN3O3/c1-29-12-14-30(15-13-29)24(32)17-26(19-34-23-8-6-22(28)7-9-23)10-3-11-31(18-26)25(33)20-4-2-5-21(27)16-20/h2,4-9,16H,3,10-15,17-19H2,1H3/t26-/m1/s1
InChIKeyMMCTUJZGHWLRDL-AREMUKBSSA-N
XLogP3.94
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
1-[(3S)-3-[(4-fluorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]pentan-1-one
CID 125017275
2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080101
2-[1-(2-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080234
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125017426
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
2-(3-chlorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080328
N-[2-[3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110078047
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 124980872) is 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CCCN(C(=O)c3cccc(Cl)c3)C2)CC1.
What is the InChIKey of 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MMCTUJZGHWLRDL-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-29-12-14-30(15-13-29)24(32)17-26(19-34-23-8-6-22(28)7-9-23)10-3-11-31(18-26)25(33)20-4-2-5-21(27)16-20/h2,4-9,16H,3,10-15,17-19H2,1H3/t26-/m1/s1.
What are the key properties of 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 488.00 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124980872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).