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

C26H29F3N2O3 — CID 156740149

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cccc(C(F)(F)F)c3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H29F3N2O3/c1-25(2)15-33-21-13-18(17-4-3-5-19(12-17)26(27,28)29)6-7-20(21)23(25)30-24(32)34-22-14-31-10-8-16(22)9-11-31/h3-7,12-13,16,22-23H,8-11,14-15H2,1-2H3,(H,30,32)/t22-,23?/m1/s1
InChIKeyPHMNFGKOWRWPOD-WTQRLHSKSA-N
MW474.52 g/mol
LogP5.65
Rot. Bonds3

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740149) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate
PubChem CID156740149
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cccc(C(F)(F)F)c3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H29F3N2O3/c1-25(2)15-33-21-13-18(17-4-3-5-19(12-17)26(27,28)29)6-7-20(21)23(25)30-24(32)34-22-14-31-10-8-16(22)9-11-31/h3-7,12-13,16,22-23H,8-11,14-15H2,1-2H3,(H,30,32)/t22-,23?/m1/s1
InChIKeyPHMNFGKOWRWPOD-WTQRLHSKSA-N
XLogP5.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate (CID 156740149) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate is CC1(C)COc2cc(-c3cccc(C(F)(F)F)c3)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-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is PHMNFGKOWRWPOD-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-25(2)15-33-21-13-18(17-4-3-5-19(12-17)26(27,28)29)6-7-20(21)23(25)30-24(32)34-22-14-31-10-8-16(22)9-11-31/h3-7,12-13,16,22-23H,8-11,14-15H2,1-2H3,(H,30,32)/t22-,23?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 474.52 g/mol, XLogP of 5.65, 3 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-[3,3-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).