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

C25H24F7NO3 — CID 21099333

IUPAC(3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESC[C@H](O[C@H]1CC[C@H]2CN(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/C25H24F7NO3/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-7-4-15-11-33(23(34)35)12-20(15)22(21)14-2-5-19(26)6-3-14/h2-3,5-6,8-10,13,15,20-22H,4,7,11-12H2,1H3,(H,34,35)/t13-,15-,20+,21-,22-/m0/s1
InChIKeyNPUBAAQOHSTULD-CGLHLZILSA-N
MW519.46 g/mol
LogP7.11
Rot. Bonds4

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

(3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 21099333) has the molecular formula C25H24F7NO3 and a molecular weight of 519.46 g/mol. Its IUPAC name is (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID21099333
Molecular FormulaC25H24F7NO3
Molecular Weight519.46 g/mol
Exact Mass519.16
IUPAC Name(3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESC[C@H](O[C@H]1CC[C@H]2CN(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/C25H24F7NO3/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-7-4-15-11-33(23(34)35)12-20(15)22(21)14-2-5-19(26)6-3-14/h2-3,5-6,8-10,13,15,20-22H,4,7,11-12H2,1H3,(H,34,35)/t13-,15-,20+,21-,22-/m0/s1
InChIKeyNPUBAAQOHSTULD-CGLHLZILSA-N
XLogP7.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-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,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The IUPAC name of (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 21099333) is (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.
What is the SMILES notation for (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The canonical SMILES for (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is C[C@H](O[C@H]1CC[C@H]2CN(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 (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is NPUBAAQOHSTULD-CGLHLZILSA-N. The full InChI is InChI=1S/C25H24F7NO3/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-7-4-15-11-33(23(34)35)12-20(15)22(21)14-2-5-19(26)6-3-14/h2-3,5-6,8-10,13,15,20-22H,4,7,11-12H2,1H3,(H,34,35)/t13-,15-,20+,21-,22-/m0/s1.
What are the key properties of (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
(3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 519.46 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aR)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 21099333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).