3-[(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]cyclopent-2-en-1-one

C30H31F6NO3 — CID 25028924

IUPAC3-[(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]cyclopent-2-en-1-one
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H31F6NO3/c1-17-4-2-3-5-24(17)28-25-15-37(22-7-8-23(39)13-22)14-18(25)6-9-26(28)40-27(16-38)19-10-20(29(31,32)33)12-21(11-19)30(34,35)36/h2-5,10-13,18,25-28,38H,6-9,14-16H2,1H3/t18-,25-,26+,27-,28+/m1/s1
InChIKeyNKYLUHJBVBKBEF-CPOMNZRLSA-N
MW567.57 g/mol
LogP6.82
Rot. Bonds6

About 3-[(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]cyclopent-2-en-1-one

3-[(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]cyclopent-2-en-1-one (PubChem CID 25028924) has the molecular formula C30H31F6NO3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 3-[(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]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(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]cyclopent-2-en-1-one
PubChem CID25028924
Molecular FormulaC30H31F6NO3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name3-[(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]cyclopent-2-en-1-one
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H31F6NO3/c1-17-4-2-3-5-24(17)28-25-15-37(22-7-8-23(39)13-22)14-18(25)6-9-26(28)40-27(16-38)19-10-20(29(31,32)33)12-21(11-19)30(34,35)36/h2-5,10-13,18,25-28,38H,6-9,14-16H2,1H3/t18-,25-,26+,27-,28+/m1/s1
InChIKeyNKYLUHJBVBKBEF-CPOMNZRLSA-N
XLogP6.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(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]cyclopent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]cyclopent-2-en-1-one?
The IUPAC name of 3-[(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]cyclopent-2-en-1-one (CID 25028924) is 3-[(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]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(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]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(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]cyclopent-2-en-1-one is Cc1ccccc1[C@H]1[C@@H]2CN(C3=CC(=O)CC3)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 3-[(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]cyclopent-2-en-1-one?
The InChIKey is NKYLUHJBVBKBEF-CPOMNZRLSA-N. The full InChI is InChI=1S/C30H31F6NO3/c1-17-4-2-3-5-24(17)28-25-15-37(22-7-8-23(39)13-22)14-18(25)6-9-26(28)40-27(16-38)19-10-20(29(31,32)33)12-21(11-19)30(34,35)36/h2-5,10-13,18,25-28,38H,6-9,14-16H2,1H3/t18-,25-,26+,27-,28+/m1/s1.
What are the key properties of 3-[(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]cyclopent-2-en-1-one?
3-[(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]cyclopent-2-en-1-one has a molecular weight of 567.57 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]cyclopent-2-en-1-one is sourced from PubChem (CID 25028924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).