oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C67H59F18N7O8 — CID 161162270

IUPACoxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.O=C(O)c1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.O=C(OC1CCCO1)c1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H24F6N2O4.C21H17F6N3O.C21H18F6N2O3/c26-24(27,28)14-3-7-20(19(10-14)23(34)37-22-2-1-9-35-22)36-18-11-16-5-6-17(12-18)33(16)21-8-4-15(13-32-21)25(29,30)31;22-20(23,24)13-1-5-18(12(7-13)10-28)31-17-8-15-3-4-16(9-17)30(15)19-6-2-14(11-29-19)21(25,26)27;22-20(23,24)11-1-5-17(16(7-11)19(30)31)32-15-8-13-3-4-14(9-15)29(13)18-6-2-12(10-28-18)21(25,26)27/h3-4,7-8,10,13,16-18,22H,1-2,5-6,9,11-12H2;1-2,5-7,11,15-17H,3-4,8-9H2;1-2,5-7,10,13-15H,3-4,8-9H2,(H,30,31)/t16-,17?,18?,22?;15-,16?,17?;13-,14?,15?/m000/s1
InChIKeyUQBMVNLISFNSDG-KOHPBLIKSA-N
MW1432.21 g/mol
LogP16.96
Rot. Bonds12

About oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 161162270) has the molecular formula C67H59F18N7O8 and a molecular weight of 1432.21 g/mol. Its IUPAC name is oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Nameoxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID161162270
Molecular FormulaC67H59F18N7O8
Molecular Weight1432.21 g/mol
Exact Mass1431.41
IUPAC Nameoxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.O=C(O)c1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.O=C(OC1CCCO1)c1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H24F6N2O4.C21H17F6N3O.C21H18F6N2O3/c26-24(27,28)14-3-7-20(19(10-14)23(34)37-22-2-1-9-35-22)36-18-11-16-5-6-17(12-18)33(16)21-8-4-15(13-32-21)25(29,30)31;22-20(23,24)13-1-5-18(12(7-13)10-28)31-17-8-15-3-4-16(9-17)30(15)19-6-2-14(11-29-19)21(25,26)27;22-20(23,24)11-1-5-17(16(7-11)19(30)31)32-15-8-13-3-4-14(9-15)29(13)18-6-2-12(10-28-18)21(25,26)27/h3-4,7-8,10,13,16-18,22H,1-2,5-6,9,11-12H2;1-2,5-7,11,15-17H,3-4,8-9H2;1-2,5-7,10,13-15H,3-4,8-9H2,(H,30,31)/t16-,17?,18?,22?;15-,16?,17?;13-,14?,15?/m000/s1
InChIKeyUQBMVNLISFNSDG-KOHPBLIKSA-N
XLogP16.96
TPSA172.70 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.21
LogP ≤ 516.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile with MolForge

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Related Compounds

5-methyl-2-[[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-methyl-2-[[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile;oxolan-2-yl 5-methyl-2-[[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 160773904
3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 23159145
O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
CID 76565790
3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992
(1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 160947882
2-(oxolan-2-ylmethoxy)-5-(trifluoromethyl)benzonitrile
CID 43331128
4-[2-(oxan-2-yloxy)-4-(trifluoromethyl)benzoyl]pyridine-3-carboxylic acid
CID 174301526
2-[[(1R,5R)-9-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-5-(trifluoromethyl)benzamide
CID 53378578
(1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 161009452
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
5-(trifluoromethyl)-2-trimethylsilyloxybenzoic acid
CID 167714402
5-amino-2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]benzoic acid
CID 117096026

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 161162270) is oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is N#Cc1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.O=C(O)c1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.O=C(OC1CCCO1)c1cc(C(F)(F)F)ccc1OC1CC2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.
What is the InChIKey of oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is UQBMVNLISFNSDG-KOHPBLIKSA-N. The full InChI is InChI=1S/C25H24F6N2O4.C21H17F6N3O.C21H18F6N2O3/c26-24(27,28)14-3-7-20(19(10-14)23(34)37-22-2-1-9-35-22)36-18-11-16-5-6-17(12-18)33(16)21-8-4-15(13-32-21)25(29,30)31;22-20(23,24)13-1-5-18(12(7-13)10-28)31-17-8-15-3-4-16(9-17)30(15)19-6-2-14(11-29-19)21(25,26)27;22-20(23,24)11-1-5-17(16(7-11)19(30)31)32-15-8-13-3-4-14(9-15)29(13)18-6-2-12(10-28-18)21(25,26)27/h3-4,7-8,10,13,16-18,22H,1-2,5-6,9,11-12H2;1-2,5-7,11,15-17H,3-4,8-9H2;1-2,5-7,10,13-15H,3-4,8-9H2,(H,30,31)/t16-,17?,18?,22?;15-,16?,17?;13-,14?,15?/m000/s1.
What are the key properties of oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 1432.21 g/mol, XLogP of 16.96, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 161162270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).