2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone

C27H42F3N5O2 — CID 163541246

IUPAC2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone
SMILESCC(C)N(C)[C@H]1CCN([C@H]2CCCC(F)(F)[C@@H]2CC(=O)N2CCC(C)(c3noc([C@@H]4C[C@@H]4F)n3)CC2)C1
InChIInChI=1S/C27H42F3N5O2/c1-17(2)33(4)18-7-11-35(16-18)22-6-5-8-27(29,30)20(22)15-23(36)34-12-9-26(3,10-13-34)25-31-24(37-32-25)19-14-21(19)28/h17-22H,5-16H2,1-4H3/t18-,19+,20+,21-,22-/m0/s1
InChIKeyFBGMCPVNJFTMPL-MNVIUDHYSA-N
MW525.66 g/mol
LogP4.38
Rot. Bonds7

About 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone

2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone (PubChem CID 163541246) has the molecular formula C27H42F3N5O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone
PubChem CID163541246
Molecular FormulaC27H42F3N5O2
Molecular Weight525.66 g/mol
Exact Mass525.33
IUPAC Name2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone
SMILESCC(C)N(C)[C@H]1CCN([C@H]2CCCC(F)(F)[C@@H]2CC(=O)N2CCC(C)(c3noc([C@@H]4C[C@@H]4F)n3)CC2)C1
InChIInChI=1S/C27H42F3N5O2/c1-17(2)33(4)18-7-11-35(16-18)22-6-5-8-27(29,30)20(22)15-23(36)34-12-9-26(3,10-13-34)25-31-24(37-32-25)19-14-21(19)28/h17-22H,5-16H2,1-4H3/t18-,19+,20+,21-,22-/m0/s1
InChIKeyFBGMCPVNJFTMPL-MNVIUDHYSA-N
XLogP4.38
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone (CID 163541246) is 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone is CC(C)N(C)[C@H]1CCN([C@H]2CCCC(F)(F)[C@@H]2CC(=O)N2CCC(C)(c3noc([C@@H]4C[C@@H]4F)n3)CC2)C1.
What is the InChIKey of 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone?
The InChIKey is FBGMCPVNJFTMPL-MNVIUDHYSA-N. The full InChI is InChI=1S/C27H42F3N5O2/c1-17(2)33(4)18-7-11-35(16-18)22-6-5-8-27(29,30)20(22)15-23(36)34-12-9-26(3,10-13-34)25-31-24(37-32-25)19-14-21(19)28/h17-22H,5-16H2,1-4H3/t18-,19+,20+,21-,22-/m0/s1.
What are the key properties of 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone?
2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone has a molecular weight of 525.66 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6S)-2,2-difluoro-6-[(3S)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]cyclohexyl]-1-[4-[5-[(1S,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-4-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 163541246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).