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

C28H32F6N2O3 — CID 24983525

IUPAC(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)N(C)C)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F6N2O3/c1-16-6-4-5-7-21(16)25-22-14-36(26(38)35(2)3)13-17(22)8-9-23(25)39-24(15-37)18-10-19(27(29,30)31)12-20(11-18)28(32,33)34/h4-7,10-12,17,22-25,37H,8-9,13-15H2,1-3H3/t17-,22-,23+,24-,25+/m1/s1
InChIKeyQGDZSJXKVXDPFB-GBLYOKOSSA-N
MW558.56 g/mol
LogP6.26
Rot. Bonds5

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

(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 24983525) has the molecular formula C28H32F6N2O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID24983525
Molecular FormulaC28H32F6N2O3
Molecular Weight558.56 g/mol
Exact Mass558.23
IUPAC Name(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)N(C)C)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F6N2O3/c1-16-6-4-5-7-21(16)25-22-14-36(26(38)35(2)3)13-17(22)8-9-23(25)39-24(15-37)18-10-19(27(29,30)31)12-20(11-18)28(32,33)34/h4-7,10-12,17,22-25,37H,8-9,13-15H2,1-3H3/t17-,22-,23+,24-,25+/m1/s1
InChIKeyQGDZSJXKVXDPFB-GBLYOKOSSA-N
XLogP6.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-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-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 24983525) is (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)N(C)C)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]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is QGDZSJXKVXDPFB-GBLYOKOSSA-N. The full InChI is InChI=1S/C28H32F6N2O3/c1-16-6-4-5-7-21(16)25-22-14-36(26(38)35(2)3)13-17(22)8-9-23(25)39-24(15-37)18-10-19(27(29,30)31)12-20(11-18)28(32,33)34/h4-7,10-12,17,22-25,37H,8-9,13-15H2,1-3H3/t17-,22-,23+,24-,25+/m1/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 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]-N,N-dimethyl-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 24983525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).