[(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol

C19H31F2N5O2 — CID 146279260

IUPAC[(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCc1noc(N2CCCC(N3CCC(N4CC(F)(F)C[C@@H]4CO)CC3)CC2)n1
InChIInChI=1S/C19H31F2N5O2/c1-14-22-18(28-23-14)25-7-2-3-15(4-10-25)24-8-5-16(6-9-24)26-13-19(20,21)11-17(26)12-27/h15-17,27H,2-13H2,1H3/t15?,17-/m1/s1
InChIKeyYWADPRXIMRFCNF-OMOCHNIRSA-N
MW399.49 g/mol
LogP1.90
Rot. Bonds4

About [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol

[(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 146279260) has the molecular formula C19H31F2N5O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID146279260
Molecular FormulaC19H31F2N5O2
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name[(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCc1noc(N2CCCC(N3CCC(N4CC(F)(F)C[C@@H]4CO)CC3)CC2)n1
InChIInChI=1S/C19H31F2N5O2/c1-14-22-18(28-23-14)25-7-2-3-15(4-10-25)24-8-5-16(6-9-24)26-13-19(20,21)11-17(26)12-27/h15-17,27H,2-13H2,1H3/t15?,17-/m1/s1
InChIKeyYWADPRXIMRFCNF-OMOCHNIRSA-N
XLogP1.90
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123245316
tert-butyl (2S)-2-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidine-1-carboxylate
CID 147455497
3-methyl-5-[2-(4-pyrazol-1-ylpiperidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole
CID 146279175
1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 126899475
[(2S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]methanol
CID 94145485
azepan-1-yl-[1-[8-(3-methyl-1,2,4-oxadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl]piperidin-4-yl]methanone
CID 146279257
(Z)-3-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]iminoprop-1-en-1-amine
CID 153377350
(1S,5R)-N,N-diethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-azaspiro[3.3]heptan-6-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 146279185
[1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]pyrrolidin-2-yl]methanol
CID 138988774
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 86823272
8-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]azepan-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 146279241
1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]ethanol
CID 123323943

Frequently Asked Questions

What is the IUPAC name of [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol (CID 146279260) is [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol is Cc1noc(N2CCCC(N3CCC(N4CC(F)(F)C[C@@H]4CO)CC3)CC2)n1.
What is the InChIKey of [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is YWADPRXIMRFCNF-OMOCHNIRSA-N. The full InChI is InChI=1S/C19H31F2N5O2/c1-14-22-18(28-23-14)25-7-2-3-15(4-10-25)24-8-5-16(6-9-24)26-13-19(20,21)11-17(26)12-27/h15-17,27H,2-13H2,1H3/t15?,17-/m1/s1.
What are the key properties of [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol?
[(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 399.49 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4-difluoro-1-[1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)azepan-4-yl]piperidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 146279260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).