(1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol

C28H28F3NO3 — CID 10600868

IUPAC(1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc([C@H]2[C@@H](c3cccc(OC(F)(F)F)c3)[C@@H]3C[C@H](O)C[C@H]2N3Cc2ccccc2)cc1
InChIInChI=1S/C28H28F3NO3/c1-34-22-12-10-19(11-13-22)26-24-15-21(33)16-25(32(24)17-18-6-3-2-4-7-18)27(26)20-8-5-9-23(14-20)35-28(29,30)31/h2-14,21,24-27,33H,15-17H2,1H3/t21-,24-,25+,26-,27+/m1/s1
InChIKeyXHPBKXGEFSMGIL-TVMVJRKWSA-N
MW483.53 g/mol
LogP5.87
Rot. Bonds6

About (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 10600868) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID10600868
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name(1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc([C@H]2[C@@H](c3cccc(OC(F)(F)F)c3)[C@@H]3C[C@H](O)C[C@H]2N3Cc2ccccc2)cc1
InChIInChI=1S/C28H28F3NO3/c1-34-22-12-10-19(11-13-22)26-24-15-21(33)16-25(32(24)17-18-6-3-2-4-7-18)27(26)20-8-5-9-23(14-20)35-28(29,30)31/h2-14,21,24-27,33H,15-17H2,1H3/t21-,24-,25+,26-,27+/m1/s1
InChIKeyXHPBKXGEFSMGIL-TVMVJRKWSA-N
XLogP5.87
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 10600868) is (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc([C@H]2[C@@H](c3cccc(OC(F)(F)F)c3)[C@@H]3C[C@H](O)C[C@H]2N3Cc2ccccc2)cc1.
What is the InChIKey of (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is XHPBKXGEFSMGIL-TVMVJRKWSA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-34-22-12-10-19(11-13-22)26-24-15-21(33)16-25(32(24)17-18-6-3-2-4-7-18)27(26)20-8-5-9-23(14-20)35-28(29,30)31/h2-14,21,24-27,33H,15-17H2,1H3/t21-,24-,25+,26-,27+/m1/s1.
What are the key properties of (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 483.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 10600868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).