1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one

C22H20F3NO2 — CID 59552098

IUPAC1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one
SMILESC#CCO[C@H](c1ccc(F)c(F)c1)[C@H](c1ccc(F)cc1)N1CCCCC1=O
InChIInChI=1S/C22H20F3NO2/c1-2-13-28-22(16-8-11-18(24)19(25)14-16)21(15-6-9-17(23)10-7-15)26-12-4-3-5-20(26)27/h1,6-11,14,21-22H,3-5,12-13H2/t21-,22+/m0/s1
InChIKeyPDIMBJUSFGKMSW-FCHUYYIVSA-N
MW387.40 g/mol
LogP4.55
Rot. Bonds6

About 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one

1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one (PubChem CID 59552098) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one
PubChem CID59552098
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one
SMILESC#CCO[C@H](c1ccc(F)c(F)c1)[C@H](c1ccc(F)cc1)N1CCCCC1=O
InChIInChI=1S/C22H20F3NO2/c1-2-13-28-22(16-8-11-18(24)19(25)14-16)21(15-6-9-17(23)10-7-15)26-12-4-3-5-20(26)27/h1,6-11,14,21-22H,3-5,12-13H2/t21-,22+/m0/s1
InChIKeyPDIMBJUSFGKMSW-FCHUYYIVSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-N,N-dimethyl-acetamide
CID 11755227
1-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-ethanone
CID 44307089
2-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-2-oxo-acetamide
CID 44307118
3-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-propionamide
CID 44307181
4-[(2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-phenyl-piperidin-1-yl]-butyramide
CID 44307417
(3,4-Difluorophenyl)(2-phenylmorpholino)methanone
CID 16894709
2-(4-Fluorophenyl)-1-(2-(4-(trifluoromethyl)phenyl)morpholino)ethanone
CID 56763872
(2S)-1-(tert-Butoxycarbonyl)-2beta-phenyl-3beta-[3,5-bis(trifluoromethyl)benzyloxy]piperidine
CID 16038143
cis-3-((3,5-Bis(trifluoromethyl)phenyl)methyloxy)-6-keto-2-phenyl piperidine
CID 86749049
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]-N,N-diethylacetamide
CID 44210814
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]piperidine-2,6-dione
CID 44211930
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one?
The IUPAC name of 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one (CID 59552098) is 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one.
What is the SMILES notation for 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one?
The canonical SMILES for 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one is C#CCO[C@H](c1ccc(F)c(F)c1)[C@H](c1ccc(F)cc1)N1CCCCC1=O.
What is the InChIKey of 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one?
The InChIKey is PDIMBJUSFGKMSW-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-2-13-28-22(16-8-11-18(24)19(25)14-16)21(15-6-9-17(23)10-7-15)26-12-4-3-5-20(26)27/h1,6-11,14,21-22H,3-5,12-13H2/t21-,22+/m0/s1.
What are the key properties of 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one?
1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one has a molecular weight of 387.40 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(3,4-difluorophenyl)-1-(4-fluorophenyl)-2-prop-2-ynoxyethyl]piperidin-2-one is sourced from PubChem (CID 59552098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).