2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C25H29F2N3O3 — CID 110078544

IUPAC2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc(F)cc(F)c3)CC[C@@H]2Oc2ccccc2)CC1
InChIInChI=1S/C25H29F2N3O3/c1-28-9-11-29(12-10-28)24(31)15-19-17-30(25(32)18-13-20(26)16-21(27)14-18)8-7-23(19)33-22-5-3-2-4-6-22/h2-6,13-14,16,19,23H,7-12,15,17H2,1H3/t19-,23-/m0/s1
InChIKeyPYQRHPKFFJESIQ-CVDCTZTESA-N
MW457.52 g/mol
LogP3.04
Rot. Bonds5

About 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110078544) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110078544
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc(F)cc(F)c3)CC[C@@H]2Oc2ccccc2)CC1
InChIInChI=1S/C25H29F2N3O3/c1-28-9-11-29(12-10-28)24(31)15-19-17-30(25(32)18-13-20(26)16-21(27)14-18)8-7-23(19)33-22-5-3-2-4-6-22/h2-6,13-14,16,19,23H,7-12,15,17H2,1H3/t19-,23-/m0/s1
InChIKeyPYQRHPKFFJESIQ-CVDCTZTESA-N
XLogP3.04
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-methoxybenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079526
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)-1-(1-methylimidazole-4-carbonyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078238
1-(4-methylpiperazin-1-yl)-2-[(3S,4S)-4-phenoxy-1-(2-propan-2-ylpyrazole-3-carbonyl)piperidin-3-yl]ethanone
CID 110078279
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
3-(1,5-dimethylpyrazol-4-yl)-1-[(3S,4S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-phenoxypiperidin-1-yl]propan-1-one
CID 110078278
2-[(3S,4S)-4-(3-bromophenoxy)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079357
2-[(3S,4S)-4-(4-fluorophenoxy)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078463
2-cyclopropyl-1-[(3S,4S)-3-(2-morpholin-4-yl-2-oxoethyl)-4-phenoxypiperidin-1-yl]ethanone
CID 110079156
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078708
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078417

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110078544) is 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc(F)cc(F)c3)CC[C@@H]2Oc2ccccc2)CC1.
What is the InChIKey of 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is PYQRHPKFFJESIQ-CVDCTZTESA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-28-9-11-29(12-10-28)24(31)15-19-17-30(25(32)18-13-20(26)16-21(27)14-18)8-7-23(19)33-22-5-3-2-4-6-22/h2-6,13-14,16,19,23H,7-12,15,17H2,1H3/t19-,23-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 457.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(3,5-difluorobenzoyl)-4-phenoxypiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110078544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).