1-[(3aS,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-methylpropan-1-one

C29H33F6NO3 — CID 87145174

IUPAC1-[(3aS,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-methylpropan-1-one
SMILESCc1ccccc1[C@H]1[C@H]2CN(C(=O)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/C29H33F6NO3/c1-16(2)27(38)36-13-18-8-9-24(26(23(18)14-36)22-7-5-4-6-17(22)3)39-25(15-37)19-10-20(28(30,31)32)12-21(11-19)29(33,34)35/h4-7,10-12,16,18,23-26,37H,8-9,13-15H2,1-3H3/t18-,23+,24+,25-,26+/m1/s1
InChIKeyVIIAXBZFDYPYMA-PHRBKMFVSA-N
MW557.58 g/mol
LogP6.76
Rot. Bonds6

About 1-[(3aS,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-methylpropan-1-one

1-[(3aS,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-methylpropan-1-one (PubChem CID 87145174) has the molecular formula C29H33F6NO3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 1-[(3aS,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-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,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-methylpropan-1-one
PubChem CID87145174
Molecular FormulaC29H33F6NO3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name1-[(3aS,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-methylpropan-1-one
SMILESCc1ccccc1[C@H]1[C@H]2CN(C(=O)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/C29H33F6NO3/c1-16(2)27(38)36-13-18-8-9-24(26(23(18)14-36)22-7-5-4-6-17(22)3)39-25(15-37)19-10-20(28(30,31)32)12-21(11-19)29(33,34)35/h4-7,10-12,16,18,23-26,37H,8-9,13-15H2,1-3H3/t18-,23+,24+,25-,26+/m1/s1
InChIKeyVIIAXBZFDYPYMA-PHRBKMFVSA-N
XLogP6.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,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-methylpropan-1-one?
The IUPAC name of 1-[(3aS,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-methylpropan-1-one (CID 87145174) is 1-[(3aS,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-methylpropan-1-one.
What is the SMILES notation for 1-[(3aS,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-methylpropan-1-one?
The canonical SMILES for 1-[(3aS,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-methylpropan-1-one is Cc1ccccc1[C@H]1[C@H]2CN(C(=O)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-[(3aS,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-methylpropan-1-one?
The InChIKey is VIIAXBZFDYPYMA-PHRBKMFVSA-N. The full InChI is InChI=1S/C29H33F6NO3/c1-16(2)27(38)36-13-18-8-9-24(26(23(18)14-36)22-7-5-4-6-17(22)3)39-25(15-37)19-10-20(28(30,31)32)12-21(11-19)29(33,34)35/h4-7,10-12,16,18,23-26,37H,8-9,13-15H2,1-3H3/t18-,23+,24+,25-,26+/m1/s1.
What are the key properties of 1-[(3aS,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-methylpropan-1-one?
1-[(3aS,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-methylpropan-1-one has a molecular weight of 557.58 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,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-methylpropan-1-one is sourced from PubChem (CID 87145174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).