[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C₂₇H₃₁F₃N₂O₃ — CID 156739940

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 156739940) has the molecular formula C₂₇H₃₁F₃N₂O₃ and a molecular weight of 488.55 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 156739940
• Molecular Formula: C₂₇H₃₁F₃N₂O₃
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.23
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: CC1(C)CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C27H31F3N2O3/c1-26(2)12-9-20-15-19(17-3-6-21(7-4-17)35-27(28,29)30)5-8-22(20)24(26)31-25(33)34-23-16-32-13-10-18(23)11-14-32/h3-8,15,18,23-24H,9-14,16H2,1-2H3,(H,31,33)/t23-,24?/m1/s1
• InChIKey: KZZVKNKQFXWKSL-MIHMCVIASA-N
• XLogP: 6.09
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 156739940) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CC1(C)CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The InChIKey is KZZVKNKQFXWKSL-MIHMCVIASA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-26(2)12-9-20-15-19(17-3-6-21(7-4-17)35-27(28,29)30)5-8-22(20)24(26)31-25(33)34-23-16-32-13-10-18(23)11-14-32/h3-8,15,18,23-24H,9-14,16H2,1-2H3,(H,31,33)/t23-,24?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 488.55 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 156739940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156739940 — identifiers, structure, computed properties (public domain)

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