trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C26H40F3NO3 — CID 169320146

About trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 169320146) has the molecular formula C26H40F3NO3 and a molecular weight of 471.60 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 169320146
• Molecular Formula: C26H40F3NO3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.30
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: C[C@H](CN1CC[C@H](OC(F)(F)F)C1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C26H40F3NO3/c1-17(15-30-11-9-22(16-30)33-26(27,28)29)23-7-8-24-19(4-3-10-25(23,24)2)6-5-18-12-20(31)14-21(32)13-18/h5-6,17,20-24,31-32H,3-4,7-16H2,1-2H3/b19-6+/t17-,20-,21-,22+,23-,24+,25-/m1/s1
• InChIKey: NFIFESNXNIPDLY-DUGDYZSCSA-N
• XLogP: 5.21
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 169320146) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is C[C@H](CN1CC[C@H](OC(F)(F)F)C1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is NFIFESNXNIPDLY-DUGDYZSCSA-N. The full InChI is InChI=1S/C26H40F3NO3/c1-17(15-30-11-9-22(16-30)33-26(27,28)29)23-7-8-24-19(4-3-10-25(23,24)2)6-5-18-12-20(31)14-21(32)13-18/h5-6,17,20-24,31-32H,3-4,7-16H2,1-2H3/b19-6+/t17-,20-,21-,22+,23-,24+,25-/m1/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 471.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 169320146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).