[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate

C26H30F3N3O4 — CID 156740363

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740363) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate
• PubChem CID: 156740363
• Molecular Formula: C26H30F3N3O4
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate
• SMILES: CC1(C)COc2cc(-c3ccc(OCC(F)(F)F)nc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C26H30F3N3O4/c1-25(2)14-34-20-11-17(18-4-6-22(30-12-18)35-15-26(27,28)29)3-5-19(20)23(25)31-24(33)36-21-13-32-9-7-16(21)8-10-32/h3-6,11-12,16,21,23H,7-10,13-15H2,1-2H3,(H,31,33)/t21-,23?/m1/s1
• InChIKey: ZVCWIONZPGLDLU-FKHAVUOCSA-N
• XLogP: 4.97
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate (CID 156740363) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate is CC1(C)COc2cc(-c3ccc(OCC(F)(F)F)nc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate?

The InChIKey is ZVCWIONZPGLDLU-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-25(2)14-34-20-11-17(18-4-6-22(30-12-18)35-15-26(27,28)29)3-5-19(20)23(25)31-24(33)36-21-13-32-9-7-16(21)8-10-32/h3-6,11-12,16,21,23H,7-10,13-15H2,1-2H3,(H,31,33)/t21-,23?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 505.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).