propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate

C20H29FN4O5S — CID 123592955

IUPACpropan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(S(C)(=O)=O)cc3F)CC2)CC1
InChIInChI=1S/C20H29FN4O5S/c1-14(2)29-20(26)25-10-6-16(7-11-25)30-23-15-4-8-24(9-5-15)19-18(21)12-17(13-22-19)31(3,27)28/h4,12-14,16,23H,5-11H2,1-3H3
InChIKeyVBGHDXUSTNVTEG-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.25
Rot. Bonds6

About propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate

propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate (PubChem CID 123592955) has the molecular formula C20H29FN4O5S and a molecular weight of 456.54 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
PubChem CID123592955
Molecular FormulaC20H29FN4O5S
Molecular Weight456.54 g/mol
Exact Mass456.18
IUPAC Namepropan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(S(C)(=O)=O)cc3F)CC2)CC1
InChIInChI=1S/C20H29FN4O5S/c1-14(2)29-20(26)25-10-6-16(7-11-25)30-23-15-4-8-24(9-5-15)19-18(21)12-17(13-22-19)31(3,27)28/h4,12-14,16,23H,5-11H2,1-3H3
InChIKeyVBGHDXUSTNVTEG-UHFFFAOYSA-N
XLogP2.25
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[[1-[2,5-difluoro-4-(1,3-oxazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123736234
2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 123780052
propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59566499
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 91420278
propan-2-yl 4-[(1S)-1-[5-(2-fluoro-4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 24995896
propan-2-yl 4-[[1-(5-methylsulfonylpyrimidin-2-yl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 58017007
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[3-[(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 25065889
propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 68731916
propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 25254703
propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 59177827

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate (CID 123592955) is propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(S(C)(=O)=O)cc3F)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The InChIKey is VBGHDXUSTNVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O5S/c1-14(2)29-20(26)25-10-6-16(7-11-25)30-23-15-4-8-24(9-5-15)19-18(21)12-17(13-22-19)31(3,27)28/h4,12-14,16,23H,5-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 123592955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).