(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C26H27F7N2O2 — CID 24993313

IUPAC(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCNC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C26H27F7N2O2/c1-14(17-9-18(25(28,29)30)11-19(10-17)26(31,32)33)37-22-8-5-16-12-35(24(36)34-2)13-21(16)23(22)15-3-6-20(27)7-4-15/h3-4,6-7,9-11,14,16,21-23H,5,8,12-13H2,1-2H3,(H,34,36)/t14-,16-,21-,22+,23+/m1/s1
InChIKeyFBMOXTLEBXXOOH-GNVOIQCSSA-N
MW532.50 g/mol
LogP6.77
Rot. Bonds4

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

(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 24993313) has the molecular formula C26H27F7N2O2 and a molecular weight of 532.50 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID24993313
Molecular FormulaC26H27F7N2O2
Molecular Weight532.50 g/mol
Exact Mass532.20
IUPAC Name(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCNC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C26H27F7N2O2/c1-14(17-9-18(25(28,29)30)11-19(10-17)26(31,32)33)37-22-8-5-16-12-35(24(36)34-2)13-21(16)23(22)15-3-6-20(27)7-4-15/h3-4,6-7,9-11,14,16,21-23H,5,8,12-13H2,1-2H3,(H,34,36)/t14-,16-,21-,22+,23+/m1/s1
InChIKeyFBMOXTLEBXXOOH-GNVOIQCSSA-N
XLogP6.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 24993313) is (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is CNC(=O)N1C[C@H]2CC[C@H](O[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is FBMOXTLEBXXOOH-GNVOIQCSSA-N. The full InChI is InChI=1S/C26H27F7N2O2/c1-14(17-9-18(25(28,29)30)11-19(10-17)26(31,32)33)37-22-8-5-16-12-35(24(36)34-2)13-21(16)23(22)15-3-6-20(27)7-4-15/h3-4,6-7,9-11,14,16,21-23H,5,8,12-13H2,1-2H3,(H,34,36)/t14-,16-,21-,22+,23+/m1/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 532.50 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-N-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 24993313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).