[(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]-cyclopropylmethanone

C29H31F6NO3 — CID 25029154

IUPAC[(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]-cyclopropylmethanone
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CC3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F6NO3/c1-16-4-2-3-5-22(16)26-23-14-36(27(38)17-6-7-17)13-18(23)8-9-24(26)39-25(15-37)19-10-20(28(30,31)32)12-21(11-19)29(33,34)35/h2-5,10-12,17-18,23-26,37H,6-9,13-15H2,1H3/t18-,23-,24+,25-,26+/m1/s1
InChIKeyMMEVBPDDWFFJMA-BEGWYFQMSA-N
MW555.56 g/mol
LogP6.51
Rot. Bonds6

About [(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]-cyclopropylmethanone

[(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]-cyclopropylmethanone (PubChem CID 25029154) has the molecular formula C29H31F6NO3 and a molecular weight of 555.56 g/mol. Its IUPAC name is [(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]-cyclopropylmethanone.

Molecular Properties

Compound Name[(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]-cyclopropylmethanone
PubChem CID25029154
Molecular FormulaC29H31F6NO3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name[(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]-cyclopropylmethanone
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CC3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F6NO3/c1-16-4-2-3-5-22(16)26-23-14-36(27(38)17-6-7-17)13-18(23)8-9-24(26)39-25(15-37)19-10-20(28(30,31)32)12-21(11-19)29(33,34)35/h2-5,10-12,17-18,23-26,37H,6-9,13-15H2,1H3/t18-,23-,24+,25-,26+/m1/s1
InChIKeyMMEVBPDDWFFJMA-BEGWYFQMSA-N
XLogP6.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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]-cyclopropylmethanone 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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclopropylmethanone?
The IUPAC name of [(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]-cyclopropylmethanone (CID 25029154) is [(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]-cyclopropylmethanone.
What is the SMILES notation for [(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]-cyclopropylmethanone?
The canonical SMILES for [(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]-cyclopropylmethanone is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CC3)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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclopropylmethanone?
The InChIKey is MMEVBPDDWFFJMA-BEGWYFQMSA-N. The full InChI is InChI=1S/C29H31F6NO3/c1-16-4-2-3-5-22(16)26-23-14-36(27(38)17-6-7-17)13-18(23)8-9-24(26)39-25(15-37)19-10-20(28(30,31)32)12-21(11-19)29(33,34)35/h2-5,10-12,17-18,23-26,37H,6-9,13-15H2,1H3/t18-,23-,24+,25-,26+/m1/s1.
What are the key properties of [(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]-cyclopropylmethanone?
[(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]-cyclopropylmethanone has a molecular weight of 555.56 g/mol, XLogP of 6.51, 6 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]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 25029154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).