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

C30H27F6NO3 — CID 139704856

IUPAC(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27F6NO3/c31-29(32,33)21-13-18(14-22(15-21)30(34,35)36)17-40-27-23-11-12-37(16-24(23)28(38)39)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,38,39)/t23-,24-,26-,27+/m1/s1
InChIKeyMCHOMVFTJKBSLY-RSQMYVMBSA-N
MW563.54 g/mol
LogP6.85
Rot. Bonds7

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

(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 139704856) has the molecular formula C30H27F6NO3 and a molecular weight of 563.54 g/mol. Its IUPAC name is (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID139704856
Molecular FormulaC30H27F6NO3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC Name(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27F6NO3/c31-29(32,33)21-13-18(14-22(15-21)30(34,35)36)17-40-27-23-11-12-37(16-24(23)28(38)39)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,38,39)/t23-,24-,26-,27+/m1/s1
InChIKeyMCHOMVFTJKBSLY-RSQMYVMBSA-N
XLogP6.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

6-Benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44212362
[6-Benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 44212363
6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-diethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44212365
6-Benzhydryl-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 44212366
6-Benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 44212367
6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44212368
(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 15386756
(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 15978479
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-[cyclohexyl(phenyl)methyl]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19098235
2-Benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797463
(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 57295237
ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
CID 58701922

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 139704856) is (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is MCHOMVFTJKBSLY-RSQMYVMBSA-N. The full InChI is InChI=1S/C30H27F6NO3/c31-29(32,33)21-13-18(14-22(15-21)30(34,35)36)17-40-27-23-11-12-37(16-24(23)28(38)39)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,38,39)/t23-,24-,26-,27+/m1/s1.
What are the key properties of (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 563.54 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 139704856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).