(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene

C23H22F6N2O3 — CID 143115690

IUPAC(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene
SMILESCOCOc1cc(C(F)(F)F)ccc1O[C@@H]1C2=CCC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H22F6N2O3/c1-32-13-33-19-9-16(22(24,25)26)5-7-18(19)34-21-14-3-2-4-15(21)12-31(11-14)20-8-6-17(10-30-20)23(27,28)29/h3,5-10,15,21H,2,4,11-13H2,1H3/t15-,21+/m0/s1
InChIKeyLOIYCLGRNYDVLC-YCRPNKLZSA-N
MW488.43 g/mol
LogP5.71
Rot. Bonds6

About (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene

(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene (PubChem CID 143115690) has the molecular formula C23H22F6N2O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene.

Molecular Properties

Compound Name(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene
PubChem CID143115690
Molecular FormulaC23H22F6N2O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene
SMILESCOCOc1cc(C(F)(F)F)ccc1O[C@@H]1C2=CCC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H22F6N2O3/c1-32-13-33-19-9-16(22(24,25)26)5-7-18(19)34-21-14-3-2-4-15(21)12-31(11-14)20-8-6-17(10-30-20)23(27,28)29/h3,5-10,15,21H,2,4,11-13H2,1H3/t15-,21+/m0/s1
InChIKeyLOIYCLGRNYDVLC-YCRPNKLZSA-N
XLogP5.71
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 159200143
CID 159200143
2-[4-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]cycloheptyl]-5-(trifluoromethyl)pyridine
CID 154547622
N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine
CID 154558513
3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
(1R,5R)-8-[1-(2,2-dimethoxyethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 71495693
1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
CID 154005401
5-methoxy-2-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypyrimidine
CID 163345898
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol
CID 162095858
O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
CID 76565790
(3S,5R)-3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 67046038

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene?
The IUPAC name of (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene (CID 143115690) is (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene.
What is the SMILES notation for (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene?
The canonical SMILES for (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene is COCOc1cc(C(F)(F)F)ccc1O[C@@H]1C2=CCC[C@H]1CN(c1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene?
The InChIKey is LOIYCLGRNYDVLC-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H22F6N2O3/c1-32-13-33-19-9-16(22(24,25)26)5-7-18(19)34-21-14-3-2-4-15(21)12-31(11-14)20-8-6-17(10-30-20)23(27,28)29/h3,5-10,15,21H,2,4,11-13H2,1H3/t15-,21+/m0/s1.
What are the key properties of (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene?
(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene has a molecular weight of 488.43 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene is sourced from PubChem (CID 143115690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).