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

C32H31F6NO3 — CID 87144935

IUPAC[2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
SMILESCc1ccccc1[C@H]1[C@@H]2CNC[C@H]2CC[C@@H]1OC(COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31F6NO3/c1-19-7-5-6-10-25(19)29-26-17-39-16-21(26)11-12-27(29)42-28(18-41-30(40)20-8-3-2-4-9-20)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h2-10,13-15,21,26-29,39H,11-12,16-18H2,1H3/t21-,26-,27+,28?,29+/m1/s1
InChIKeyHHJXGSMVRGMNCY-CXSKWQMBSA-N
MW591.59 g/mol
LogP7.73
Rot. Bonds7

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

[2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate (PubChem CID 87144935) has the molecular formula C32H31F6NO3 and a molecular weight of 591.59 g/mol. Its IUPAC name is [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate.

Molecular Properties

Compound Name[2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
PubChem CID87144935
Molecular FormulaC32H31F6NO3
Molecular Weight591.59 g/mol
Exact Mass591.22
IUPAC Name[2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate
SMILESCc1ccccc1[C@H]1[C@@H]2CNC[C@H]2CC[C@@H]1OC(COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H31F6NO3/c1-19-7-5-6-10-25(19)29-26-17-39-16-21(26)11-12-27(29)42-28(18-41-30(40)20-8-3-2-4-9-20)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h2-10,13-15,21,26-29,39H,11-12,16-18H2,1H3/t21-,26-,27+,28?,29+/m1/s1
InChIKeyHHJXGSMVRGMNCY-CXSKWQMBSA-N
XLogP7.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-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 [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate?
The IUPAC name of [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate (CID 87144935) is [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate.
What is the SMILES notation for [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate?
The canonical SMILES for [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate is Cc1ccccc1[C@H]1[C@@H]2CNC[C@H]2CC[C@@H]1OC(COC(=O)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate?
The InChIKey is HHJXGSMVRGMNCY-CXSKWQMBSA-N. The full InChI is InChI=1S/C32H31F6NO3/c1-19-7-5-6-10-25(19)29-26-17-39-16-21(26)11-12-27(29)42-28(18-41-30(40)20-8-3-2-4-9-20)22-13-23(31(33,34)35)15-24(14-22)32(36,37)38/h2-10,13-15,21,26-29,39H,11-12,16-18H2,1H3/t21-,26-,27+,28?,29+/m1/s1.
What are the key properties of [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate?
[2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate has a molecular weight of 591.59 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3aR,4R,5S,7aS)-4-(2-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-2-[3,5-bis(trifluoromethyl)phenyl]ethyl] benzoate is sourced from PubChem (CID 87144935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).