4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide

C24H36FN5O3 — CID 118254862

IUPAC4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCC1(NC(=O)C2(F)CCN(c3nccc(OC4CCOCC4)n3)CC2)CCN2CCC1CC2
InChIInChI=1S/C24H36FN5O3/c1-23(7-13-29-11-3-18(23)4-12-29)28-21(31)24(25)8-14-30(15-9-24)22-26-10-2-20(27-22)33-19-5-16-32-17-6-19/h2,10,18-19H,3-9,11-17H2,1H3,(H,28,31)
InChIKeyHBDXRSHCZNCSPT-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.33
Rot. Bonds5

About 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide

4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 118254862) has the molecular formula C24H36FN5O3 and a molecular weight of 461.58 g/mol. Its IUPAC name is 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID118254862
Molecular FormulaC24H36FN5O3
Molecular Weight461.58 g/mol
Exact Mass461.28
IUPAC Name4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCC1(NC(=O)C2(F)CCN(c3nccc(OC4CCOCC4)n3)CC2)CCN2CCC1CC2
InChIInChI=1S/C24H36FN5O3/c1-23(7-13-29-11-3-18(23)4-12-29)28-21(31)24(25)8-14-30(15-9-24)22-26-10-2-20(27-22)33-19-5-16-32-17-6-19/h2,10,18-19H,3-9,11-17H2,1H3,(H,28,31)
InChIKeyHBDXRSHCZNCSPT-UHFFFAOYSA-N
XLogP2.33
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide (CID 118254862) is 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide is CC1(NC(=O)C2(F)CCN(c3nccc(OC4CCOCC4)n3)CC2)CCN2CCC1CC2.
What is the InChIKey of 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is HBDXRSHCZNCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O3/c1-23(7-13-29-11-3-18(23)4-12-29)28-21(31)24(25)8-14-30(15-9-24)22-26-10-2-20(27-22)33-19-5-16-32-17-6-19/h2,10,18-19H,3-9,11-17H2,1H3,(H,28,31).
What are the key properties of 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide?
4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methyl-1-azabicyclo[3.2.2]nonan-4-yl)-1-[4-(oxan-4-yloxy)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 118254862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).