2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H32FN3O4 — CID 110079526

IUPAC2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C26H32FN3O4/c1-28-13-15-29(16-14-28)25(31)17-20-18-30(26(32)19-3-7-22(33-2)8-4-19)12-11-24(20)34-23-9-5-21(27)6-10-23/h3-10,20,24H,11-18H2,1-2H3/t20-,24-/m0/s1
InChIKeyUAAIBQFJOOVVMP-RDPSFJRHSA-N
MW469.56 g/mol
LogP2.91
Rot. Bonds6

About 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110079526) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110079526
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C26H32FN3O4/c1-28-13-15-29(16-14-28)25(31)17-20-18-30(26(32)19-3-7-22(33-2)8-4-19)12-11-24(20)34-23-9-5-21(27)6-10-23/h3-10,20,24H,11-18H2,1-2H3/t20-,24-/m0/s1
InChIKeyUAAIBQFJOOVVMP-RDPSFJRHSA-N
XLogP2.91
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078544
2-[(3S,4S)-1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-(4-fluorophenoxy)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079503
2-[(3S,4S)-1-(2,4-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078543
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417
(4-fluorophenyl)-[(3R,4S)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 124796757
2-[(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(4-fluorophenoxy)piperidin-3-yl]acetamide
CID 110079595
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
2-[(3S,4S)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078284
2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078463
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078708
2-[(3S,4S)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078238
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110079526) is 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)cc1.
What is the InChIKey of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is UAAIBQFJOOVVMP-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-28-13-15-29(16-14-28)25(31)17-20-18-30(26(32)19-3-7-22(33-2)8-4-19)12-11-24(20)34-23-9-5-21(27)6-10-23/h3-10,20,24H,11-18H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 469.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-fluorophenoxy)-1-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110079526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).