1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one

C30H35F6NO3 — CID 25029153

IUPAC1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C(C)(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/C30H35F6NO3/c1-17-7-5-6-8-22(17)26-23-15-37(27(39)28(2,3)4)14-18(23)9-10-24(26)40-25(16-38)19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h5-8,11-13,18,23-26,38H,9-10,14-16H2,1-4H3/t18-,23-,24+,25-,26+/m1/s1
InChIKeySBMGKXSKCJVTFP-BEGWYFQMSA-N
MW571.60 g/mol
LogP7.15
Rot. Bonds5

About 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one

1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 25029153) has the molecular formula C30H35F6NO3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID25029153
Molecular FormulaC30H35F6NO3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C(C)(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/C30H35F6NO3/c1-17-7-5-6-8-22(17)26-23-15-37(27(39)28(2,3)4)14-18(23)9-10-24(26)40-25(16-38)19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h5-8,11-13,18,23-26,38H,9-10,14-16H2,1-4H3/t18-,23-,24+,25-,26+/m1/s1
InChIKeySBMGKXSKCJVTFP-BEGWYFQMSA-N
XLogP7.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one 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 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one (CID 25029153) is 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)C(C)(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 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SBMGKXSKCJVTFP-BEGWYFQMSA-N. The full InChI is InChI=1S/C30H35F6NO3/c1-17-7-5-6-8-22(17)26-23-15-37(27(39)28(2,3)4)14-18(23)9-10-24(26)40-25(16-38)19-11-20(29(31,32)33)13-21(12-19)30(34,35)36/h5-8,11-13,18,23-26,38H,9-10,14-16H2,1-4H3/t18-,23-,24+,25-,26+/m1/s1.
What are the key properties of 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one?
1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 571.60 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 25029153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).