1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate

C24H29FN4O2 — CID 90046657

IUPAC1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESO=C(OC1CCN2CCC1CC2)C1CCN(c2nccc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H29FN4O2/c25-20-3-1-17(2-4-20)21-5-11-26-24(27-21)29-15-8-19(9-16-29)23(30)31-22-10-14-28-12-6-18(22)7-13-28/h1-5,11,18-19,22H,6-10,12-16H2
InChIKeyJUMOJYZTPOOIRL-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.53
Rot. Bonds4

About 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate

1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 90046657) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID90046657
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESO=C(OC1CCN2CCC1CC2)C1CCN(c2nccc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H29FN4O2/c25-20-3-1-17(2-4-20)21-5-11-26-24(27-21)29-15-8-19(9-16-29)23(30)31-22-10-14-28-12-6-18(22)7-13-28/h1-5,11,18-19,22H,6-10,12-16H2
InChIKeyJUMOJYZTPOOIRL-UHFFFAOYSA-N
XLogP3.53
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-phenoxyphenyl)pyrimidine
CID 46081952
[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl] acetate
CID 91343706
[1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]methanamine
CID 103278804
methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate
CID 178034947
1-[4-(4-chlorophenyl)pyrimidin-2-yl]piperidin-4-amine
CID 103278648
1-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]piperidin-4-amine
CID 103278590
4-(4-methylphenyl)-2-piperidin-1-ylpyrimidine
CID 51371027
N-[1-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 162626102
ethyl 1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 66503068
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109298973
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 135370833
1-[4-[4-(2-fluoroethoxy)phenyl]pyrimidin-2-yl]-4-methoxy-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)piperidine-4-carboxamide
CID 118254840

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 90046657) is 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate is O=C(OC1CCN2CCC1CC2)C1CCN(c2nccc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is JUMOJYZTPOOIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c25-20-3-1-17(2-4-20)21-5-11-26-24(27-21)29-15-8-19(9-16-29)23(30)31-22-10-14-28-12-6-18(22)7-13-28/h1-5,11,18-19,22H,6-10,12-16H2.
What are the key properties of 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate?
1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.2]nonan-4-yl 1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 90046657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).