(1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate

C22H28FN3O4 — CID 71112854

IUPAC(1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(OC3CCC(Oc4c(F)cncc4C#N)CC3)CC2)CC1
InChIInChI=1S/C22H28FN3O4/c1-22(8-9-22)30-21(27)26-10-6-18(7-11-26)28-16-2-4-17(5-3-16)29-20-15(12-24)13-25-14-19(20)23/h13-14,16-18H,2-11H2,1H3
InChIKeyLIBURFXZLZFMDK-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.95
Rot. Bonds5

About (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate

(1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 71112854) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
PubChem CID71112854
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name(1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(OC3CCC(Oc4c(F)cncc4C#N)CC3)CC2)CC1
InChIInChI=1S/C22H28FN3O4/c1-22(8-9-22)30-21(27)26-10-6-18(7-11-26)28-16-2-4-17(5-3-16)29-20-15(12-24)13-25-14-19(20)23/h13-14,16-18H,2-11H2,1H3
InChIKeyLIBURFXZLZFMDK-UHFFFAOYSA-N
XLogP3.95
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1-methylcyclopropyl) 4-[4-(3-cyano-1-oxidopyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
CID 71491424
(1-methylcyclopropyl) 4-[4-(3-cyano-1-methoxypyridin-1-ium-4-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
CID 123428820
tert-butyl (1S,5R)-3-[4-[(3-cyano-5-methyl-4-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123345989
tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 70929270
(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 123825401
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
(1-methylcyclopropyl) 4-[5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 51038471
propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 53492466
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929
(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71522417
[(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 71491103

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (CID 71112854) is (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is CC1(OC(=O)N2CCC(OC3CCC(Oc4c(F)cncc4C#N)CC3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is LIBURFXZLZFMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-22(8-9-22)30-21(27)26-10-6-18(7-11-26)28-16-2-4-17(5-3-16)29-20-15(12-24)13-25-14-19(20)23/h13-14,16-18H,2-11H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[4-[(3-cyano-5-fluoro-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 71112854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).