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

C30H28ClF6NO3 — CID 139704855

IUPAC(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
SMILESCl.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
InChIInChI=1S/C30H27F6NO3.ClH/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);1H/t23-,24-,26-,27+;/m1./s1
InChIKeyUZGWEYUROGJKSF-MYCYBRGSSA-N
MW600.00 g/mol
LogP7.27
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;hydrochloride

(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride (PubChem CID 139704855) has the molecular formula C30H28ClF6NO3 and a molecular weight of 600.00 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;hydrochloride.

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;hydrochloride
PubChem CID139704855
Molecular FormulaC30H28ClF6NO3
Molecular Weight600.00 g/mol
Exact Mass599.17
IUPAC Name(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
SMILESCl.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
InChIInChI=1S/C30H27F6NO3.ClH/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);1H/t23-,24-,26-,27+;/m1./s1
InChIKeyUZGWEYUROGJKSF-MYCYBRGSSA-N
XLogP7.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.00
LogP ≤ 57.27
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 139704855) is (3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is UZGWEYUROGJKSF-MYCYBRGSSA-N. The full InChI is InChI=1S/C30H27F6NO3.ClH/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);1H/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;hydrochloride?
(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride has a molecular weight of 600.00 g/mol, XLogP of 7.27, 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;hydrochloride is sourced from PubChem (CID 139704855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).