[(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate

C35H32F6N2O5 — CID 71764073

IUPAC[(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H32F6N2O5/c1-20-7-5-6-10-26(20)31-27-17-43(33-42-30(44)19-47-33)16-22(27)11-12-28(31)48-29(18-46-32(45)21-8-3-2-4-9-21)23-13-24(34(36,37)38)15-25(14-23)35(39,40)41/h2-10,13-15,22,27-29,31H,11-12,16-19H2,1H3/t22-,27-,28+,29-,31+/m1/s1
InChIKeyHTBZSWICZWHQKO-JRHHORLMSA-N
MW674.64 g/mol
LogP7.35
Rot. Bonds7

About [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate

[(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate (PubChem CID 71764073) has the molecular formula C35H32F6N2O5 and a molecular weight of 674.64 g/mol. Its IUPAC name is [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
PubChem CID71764073
Molecular FormulaC35H32F6N2O5
Molecular Weight674.64 g/mol
Exact Mass674.22
IUPAC Name[(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H32F6N2O5/c1-20-7-5-6-10-26(20)31-27-17-43(33-42-30(44)19-47-33)16-22(27)11-12-28(31)48-29(18-46-32(45)21-8-3-2-4-9-21)23-13-24(34(36,37)38)15-25(14-23)35(39,40)41/h2-10,13-15,22,27-29,31H,11-12,16-19H2,1H3/t22-,27-,28+,29-,31+/m1/s1
InChIKeyHTBZSWICZWHQKO-JRHHORLMSA-N
XLogP7.35
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.64
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate?
The IUPAC name of [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate (CID 71764073) is [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate.
What is the SMILES notation for [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate?
The canonical SMILES for [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate is Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate?
The InChIKey is HTBZSWICZWHQKO-JRHHORLMSA-N. The full InChI is InChI=1S/C35H32F6N2O5/c1-20-7-5-6-10-26(20)31-27-17-43(33-42-30(44)19-47-33)16-22(27)11-12-28(31)48-29(18-46-32(45)21-8-3-2-4-9-21)23-13-24(34(36,37)38)15-25(14-23)35(39,40)41/h2-10,13-15,22,27-29,31H,11-12,16-19H2,1H3/t22-,27-,28+,29-,31+/m1/s1.
What are the key properties of [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate?
[(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate has a molecular weight of 674.64 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2-(4-oxo-1,3-oxazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate is sourced from PubChem (CID 71764073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).