[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C28H36F2N4O3 — CID 126640270

IUPAC[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC[C@H](F)C5)CC4)cc3F)CC2)n1
InChIInChI=1S/C28H36F2N4O3/c1-18(2)26-31-28(37-32-26)33-12-9-19(10-13-33)17-36-25-8-7-22(15-24(25)30)20-3-5-21(6-4-20)27(35)34-14-11-23(29)16-34/h3,7-8,15,18-19,21,23H,4-6,9-14,16-17H2,1-2H3/t21?,23-/m0/s1
InChIKeyIEEDPDCEFVWJCG-YANBTOMASA-N
MW514.62 g/mol
LogP5.38
Rot. Bonds7

About [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 126640270) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID126640270
Molecular FormulaC28H36F2N4O3
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESCC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC[C@H](F)C5)CC4)cc3F)CC2)n1
InChIInChI=1S/C28H36F2N4O3/c1-18(2)26-31-28(37-32-26)33-12-9-19(10-13-33)17-36-25-8-7-22(15-24(25)30)20-3-5-21(6-4-20)27(35)34-14-11-23(29)16-34/h3,7-8,15,18-19,21,23H,4-6,9-14,16-17H2,1-2H3/t21?,23-/m0/s1
InChIKeyIEEDPDCEFVWJCG-YANBTOMASA-N
XLogP5.38
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone with MolForge

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Related Compounds

azetidin-1-yl-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 129104893
(4-cyclopropylpiperazin-1-yl)-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 129104866
3-[[2-[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-2-oxoethyl]amino]propanoic acid
CID 146427089
[3-(dimethylamino)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone;hydrochloride
CID 126640234
N-[3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carboxamide
CID 126640223
(3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 123328287
1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
CID 123936551
morpholin-4-yl-[4-[6-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-3-pyridinyl]cyclohex-3-en-1-yl]methanone
CID 129104922
[4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium
CID 144954214
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 123629947
[3-methyl-4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
CID 123816313

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 126640270) is [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC[C@H](F)C5)CC4)cc3F)CC2)n1.
What is the InChIKey of [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is IEEDPDCEFVWJCG-YANBTOMASA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-18(2)26-31-28(37-32-26)33-12-9-19(10-13-33)17-36-25-8-7-22(15-24(25)30)20-3-5-21(6-4-20)27(35)34-14-11-23(29)16-34/h3,7-8,15,18-19,21,23H,4-6,9-14,16-17H2,1-2H3/t21?,23-/m0/s1.
What are the key properties of [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
[4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 514.62 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 126640270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).