(3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

C29H30F7NO3 — CID 87849100

IUPAC(3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESC=C(O[C@@H]1CC[C@@H]2C(C(C)(C)C)N(C(=O)O)C[C@@H]2[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F7NO3/c1-15(17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)40-23-10-9-21-22(24(23)16-5-7-20(30)8-6-16)14-37(26(38)39)25(21)27(2,3)4/h5-8,11-13,21-25H,1,9-10,14H2,2-4H3,(H,38,39)/t21-,22-,23+,24+,25?/m0/s1
InChIKeyACKARRRSRWNUFJ-ILRLDQMXSA-N
MW573.55 g/mol
LogP8.44
Rot. Bonds4

About (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

(3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 87849100) has the molecular formula C29H30F7NO3 and a molecular weight of 573.55 g/mol. Its IUPAC name is (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID87849100
Molecular FormulaC29H30F7NO3
Molecular Weight573.55 g/mol
Exact Mass573.21
IUPAC Name(3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESC=C(O[C@@H]1CC[C@@H]2C(C(C)(C)C)N(C(=O)O)C[C@@H]2[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F7NO3/c1-15(17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)40-23-10-9-21-22(24(23)16-5-7-20(30)8-6-16)14-37(26(38)39)25(21)27(2,3)4/h5-8,11-13,21-25H,1,9-10,14H2,2-4H3,(H,38,39)/t21-,22-,23+,24+,25?/m0/s1
InChIKeyACKARRRSRWNUFJ-ILRLDQMXSA-N
XLogP8.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The IUPAC name of (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 87849100) is (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.
What is the SMILES notation for (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The canonical SMILES for (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is C=C(O[C@@H]1CC[C@@H]2C(C(C)(C)C)N(C(=O)O)C[C@@H]2[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is ACKARRRSRWNUFJ-ILRLDQMXSA-N. The full InChI is InChI=1S/C29H30F7NO3/c1-15(17-11-18(28(31,32)33)13-19(12-17)29(34,35)36)40-23-10-9-21-22(24(23)16-5-7-20(30)8-6-16)14-37(26(38)39)25(21)27(2,3)4/h5-8,11-13,21-25H,1,9-10,14H2,2-4H3,(H,38,39)/t21-,22-,23+,24+,25?/m0/s1.
What are the key properties of (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
(3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 573.55 g/mol, XLogP of 8.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethenoxy]-1-tert-butyl-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 87849100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).