(3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C29H27F4NO3 — CID 67655278

IUPAC(3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(F)cc(C(F)(F)F)c1)[C@@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27F4NO3/c30-22-14-18(13-21(15-22)29(31,32)33)17-37-27-23-11-12-34(16-24(23)28(35)36)26(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13-15,23-27H,11-12,16-17H2,(H,35,36)/t23-,24-,26+,27+/m1/s1
InChIKeyLDUNWQPKFJKWIF-KAHCWPQKSA-N
MW513.53 g/mol
LogP5.97
Rot. Bonds7

About (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

(3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 67655278) has the molecular formula C29H27F4NO3 and a molecular weight of 513.53 g/mol. Its IUPAC name is (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID67655278
Molecular FormulaC29H27F4NO3
Molecular Weight513.53 g/mol
Exact Mass513.19
IUPAC Name(3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(F)cc(C(F)(F)F)c1)[C@@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27F4NO3/c30-22-14-18(13-21(15-22)29(31,32)33)17-37-27-23-11-12-34(16-24(23)28(35)36)26(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13-15,23-27H,11-12,16-17H2,(H,35,36)/t23-,24-,26+,27+/m1/s1
InChIKeyLDUNWQPKFJKWIF-KAHCWPQKSA-N
XLogP5.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 67655278) is (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(F)cc(C(F)(F)F)c1)[C@@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is LDUNWQPKFJKWIF-KAHCWPQKSA-N. The full InChI is InChI=1S/C29H27F4NO3/c30-22-14-18(13-21(15-22)29(31,32)33)17-37-27-23-11-12-34(16-24(23)28(35)36)26(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13-15,23-27H,11-12,16-17H2,(H,35,36)/t23-,24-,26+,27+/m1/s1.
What are the key properties of (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
(3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 513.53 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-6-benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 67655278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).