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

C25H25F7N2O2 — CID 24994260

IUPAC(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESC[C@@H](O[C@H]1CC[C@@H]2CN(C(N)=O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F7N2O2/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-7-4-15-11-34(23(33)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,(H2,33,35)/t13-,15-,20-,21+,22+/m1/s1
InChIKeyMBHWPPNHQMEDTJ-CNTXRXOVSA-N
MW518.47 g/mol
LogP6.51
Rot. Bonds4

About (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-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)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 24994260) has the molecular formula C25H25F7N2O2 and a molecular weight of 518.47 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-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)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID24994260
Molecular FormulaC25H25F7N2O2
Molecular Weight518.47 g/mol
Exact Mass518.18
IUPAC Name(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESC[C@@H](O[C@H]1CC[C@@H]2CN(C(N)=O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F7N2O2/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-7-4-15-11-34(23(33)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,(H2,33,35)/t13-,15-,20-,21+,22+/m1/s1
InChIKeyMBHWPPNHQMEDTJ-CNTXRXOVSA-N
XLogP6.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 56.51
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)-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)-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)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 24994260) is (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-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)-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)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is C[C@@H](O[C@H]1CC[C@@H]2CN(C(N)=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,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is MBHWPPNHQMEDTJ-CNTXRXOVSA-N. The full InChI is InChI=1S/C25H25F7N2O2/c1-13(16-8-17(24(27,28)29)10-18(9-16)25(30,31)32)36-21-7-4-15-11-34(23(33)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,(H2,33,35)/t13-,15-,20-,21+,22+/m1/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-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)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 6.51, 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)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 24994260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).