bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol

C55H60F10N2O7 — CID 162095858

IUPACbis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol
SMILESCOCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2.COCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2.Oc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/2C24H28F3NO3.C7H4F4O/c2*1-29-16-30-22-12-20(24(25,26)27)10-11-21(22)31-23-18-8-5-9-19(23)15-28(14-18)13-17-6-3-2-4-7-17;8-5-2-1-4(3-6(5)12)7(9,10)11/h2*2-4,6-7,10-12,18-19,23H,5,8-9,13-16H2,1H3;1-3,12H/t2*18-,19+,23?;
InChIKeyZEFURRDUIHDQFX-GONCJQSCSA-N
MW1051.07 g/mol
LogP13.29
Rot. Bonds14

About bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol

bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol (PubChem CID 162095858) has the molecular formula C55H60F10N2O7 and a molecular weight of 1051.07 g/mol. Its IUPAC name is bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Namebis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol
PubChem CID162095858
Molecular FormulaC55H60F10N2O7
Molecular Weight1051.07 g/mol
Exact Mass1050.42
IUPAC Namebis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol
SMILESCOCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2.COCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2.Oc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/2C24H28F3NO3.C7H4F4O/c2*1-29-16-30-22-12-20(24(25,26)27)10-11-21(22)31-23-18-8-5-9-19(23)15-28(14-18)13-17-6-3-2-4-7-17;8-5-2-1-4(3-6(5)12)7(9,10)11/h2*2-4,6-7,10-12,18-19,23H,5,8-9,13-16H2,1H3;1-3,12H/t2*18-,19+,23?;
InChIKeyZEFURRDUIHDQFX-GONCJQSCSA-N
XLogP13.29
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.07
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 44542682
3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 75046355
(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine
CID 67135728
(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 53303876
2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine
CID 154547622
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-2-methoxyphenol
CID 82982928
1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
CID 91014421
(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene
CID 143115690
(1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane
CID 159784019
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 171115863

Frequently Asked Questions

What is the IUPAC name of bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol?
The IUPAC name of bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol (CID 162095858) is bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol is COCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2.COCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CCC[C@H]1CN(Cc1ccccc1)C2.Oc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol?
The InChIKey is ZEFURRDUIHDQFX-GONCJQSCSA-N. The full InChI is InChI=1S/2C24H28F3NO3.C7H4F4O/c2*1-29-16-30-22-12-20(24(25,26)27)10-11-21(22)31-23-18-8-5-9-19(23)15-28(14-18)13-17-6-3-2-4-7-17;8-5-2-1-4(3-6(5)12)7(9,10)11/h2*2-4,6-7,10-12,18-19,23H,5,8-9,13-16H2,1H3;1-3,12H/t2*18-,19+,23?;.
What are the key properties of bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol?
bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol has a molecular weight of 1051.07 g/mol, XLogP of 13.29, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 162095858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).