[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

C30H32F3N5O2 — CID 40777300

About [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate

[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 40777300) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
• PubChem CID: 40777300
• Molecular Formula: C30H32F3N5O2
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.25
• IUPAC Name: [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C30H32F3N5O2/c31-30(32,33)22-6-3-7-23(15-22)35-29(39)40-18-24-14-21-10-13-38(24)17-25(21)27-16-26(19-4-1-2-5-19)36-28(37-27)20-8-11-34-12-9-20/h3,6-9,11-12,15-16,19,21,24-25H,1-2,4-5,10,13-14,17-18H2,(H,35,39)/t21-,24+,25-/m0/s1
• InChIKey: HIELDFQQKLGUJL-GPUOULLFSA-N
• XLogP: 6.64
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?

The IUPAC name of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 40777300) is [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate.

What is the SMILES notation for [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?

The canonical SMILES for [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1.

What is the InChIKey of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?

The InChIKey is HIELDFQQKLGUJL-GPUOULLFSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c31-30(32,33)22-6-3-7-23(15-22)35-29(39)40-18-24-14-21-10-13-38(24)17-25(21)27-16-26(19-4-1-2-5-19)36-28(37-27)20-8-11-34-12-9-20/h3,6-9,11-12,15-16,19,21,24-25H,1-2,4-5,10,13-14,17-18H2,(H,35,39)/t21-,24+,25-/m0/s1.

What are the key properties of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate?

[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 551.61 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 40777300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).