(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

C26H27F6NO4 — CID 87144437

IUPAC(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)O)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6NO4/c1-14-4-2-3-5-19(14)23-20-12-33(24(35)36)11-15(20)6-7-21(23)37-22(13-34)16-8-17(25(27,28)29)10-18(9-16)26(30,31)32/h2-5,8-10,15,20-23,34H,6-7,11-13H2,1H3,(H,35,36)/t15-,20-,21+,22-,23+/m1/s1
InChIKeyPHNXPEQNWACTRW-PZTYSZJPSA-N
MW531.49 g/mol
LogP6.25
Rot. Bonds5

About (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 87144437) has the molecular formula C26H27F6NO4 and a molecular weight of 531.49 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID87144437
Molecular FormulaC26H27F6NO4
Molecular Weight531.49 g/mol
Exact Mass531.18
IUPAC Name(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)O)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6NO4/c1-14-4-2-3-5-19(14)23-20-12-33(24(35)36)11-15(20)6-7-21(23)37-22(13-34)16-8-17(25(27,28)29)10-18(9-16)26(30,31)32/h2-5,8-10,15,20-23,34H,6-7,11-13H2,1H3,(H,35,36)/t15-,20-,21+,22-,23+/m1/s1
InChIKeyPHNXPEQNWACTRW-PZTYSZJPSA-N
XLogP6.25
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The IUPAC name of (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 87144437) is (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.
What is the SMILES notation for (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The canonical SMILES for (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)O)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is PHNXPEQNWACTRW-PZTYSZJPSA-N. The full InChI is InChI=1S/C26H27F6NO4/c1-14-4-2-3-5-19(14)23-20-12-33(24(35)36)11-15(20)6-7-21(23)37-22(13-34)16-8-17(25(27,28)29)10-18(9-16)26(30,31)32/h2-5,8-10,15,20-23,34H,6-7,11-13H2,1H3,(H,35,36)/t15-,20-,21+,22-,23+/m1/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 531.49 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 87144437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).