tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H27FN4O4 — CID 164602308

IUPACtert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(Oc1ccc(C#N)cc1F)c1nccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C23H27FN4O4/c1-15(30-19-6-5-16(14-25)13-18(19)24)21-26-10-7-20(27-21)31-17-8-11-28(12-9-17)22(29)32-23(2,3)4/h5-7,10,13,15,17H,8-9,11-12H2,1-4H3
InChIKeyHTTXSOGMIBCVKP-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 164602308) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID164602308
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Nametert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(Oc1ccc(C#N)cc1F)c1nccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C23H27FN4O4/c1-15(30-19-6-5-16(14-25)13-18(19)24)21-26-10-7-20(27-21)31-17-8-11-28(12-9-17)22(29)32-23(2,3)4/h5-7,10,13,15,17H,8-9,11-12H2,1-4H3
InChIKeyHTTXSOGMIBCVKP-UHFFFAOYSA-N
XLogP4.41
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-[2-[(4-cyano-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylate
CID 164601488
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 175773781
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl 4-[1-(4-cyano-2-fluorophenyl)triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155565475
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11212412
tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 167388806
4-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzonitrile
CID 121162572
tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
CID 121409483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 164602308) is tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(Oc1ccc(C#N)cc1F)c1nccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is HTTXSOGMIBCVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-15(30-19-6-5-16(14-25)13-18(19)24)21-26-10-7-20(27-21)31-17-8-11-28(12-9-17)22(29)32-23(2,3)4/h5-7,10,13,15,17H,8-9,11-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-(4-cyano-2-fluorophenoxy)ethyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 164602308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).